2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide

C42H64ClN7O4S — CID 169216579

IUPAC2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide
SMILESCc1ccc(CNC(=O)C2CC3(C2)CN(CC(=O)NC(C)(C)C)C3)c(Cl)c1.Cc1nc(C(C)C)sc1CNC(=O)C1CC2(C1)CN(CC(=O)NC(C)(C)C)C2
InChIInChI=1S/C21H30ClN3O2.C21H34N4O2S/c1-14-5-6-15(17(22)7-14)10-23-19(27)16-8-21(9-16)12-25(13-21)11-18(26)24-20(2,3)4;1-13(2)19-23-14(3)16(28-19)9-22-18(27)15-7-21(8-15)11-25(12-21)10-17(26)24-20(4,5)6/h5-7,16H,8-13H2,1-4H3,(H,23,27)(H,24,26);13,15H,7-12H2,1-6H3,(H,22,27)(H,24,26)
InChIKeyNFPBZOLFKOOMFO-UHFFFAOYSA-N
MW798.54 g/mol
LogP5.71
Rot. Bonds11

About 2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide

2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 169216579) has the molecular formula C42H64ClN7O4S and a molecular weight of 798.54 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound Name2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide
PubChem CID169216579
Molecular FormulaC42H64ClN7O4S
Molecular Weight798.54 g/mol
Exact Mass797.44
IUPAC Name2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide
SMILESCc1ccc(CNC(=O)C2CC3(C2)CN(CC(=O)NC(C)(C)C)C3)c(Cl)c1.Cc1nc(C(C)C)sc1CNC(=O)C1CC2(C1)CN(CC(=O)NC(C)(C)C)C2
InChIInChI=1S/C21H30ClN3O2.C21H34N4O2S/c1-14-5-6-15(17(22)7-14)10-23-19(27)16-8-21(9-16)12-25(13-21)11-18(26)24-20(2,3)4;1-13(2)19-23-14(3)16(28-19)9-22-18(27)15-7-21(8-15)11-25(12-21)10-17(26)24-20(4,5)6/h5-7,16H,8-13H2,1-4H3,(H,23,27)(H,24,26);13,15H,7-12H2,1-6H3,(H,22,27)(H,24,26)
InChIKeyNFPBZOLFKOOMFO-UHFFFAOYSA-N
XLogP5.71
TPSA135.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.54
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide with MolForge

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Related Compounds

1-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
CID 170152829
N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 118778321
3-chloro-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide
CID 91789702
N-tert-butyl-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 51199670
N-[(2-chloro-4-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 143820684
(3S)-1-cyclopentyl-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 97114027
N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide
CID 138712117
2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 22104897
N-[(2-chloro-4-methylphenyl)methyl]acetamide
CID 91098777
1-benzyl-N-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 143820682
2-[2-(2-acetamido-4,6-dichlorophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]-N-tert-butylacetamide
CID 169215274
N-tert-butyl-2-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]acetamide
CID 115357064

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of 2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide (CID 169216579) is 2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for 2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for 2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide is Cc1ccc(CNC(=O)C2CC3(C2)CN(CC(=O)NC(C)(C)C)C3)c(Cl)c1.Cc1nc(C(C)C)sc1CNC(=O)C1CC2(C1)CN(CC(=O)NC(C)(C)C)C2.
What is the InChIKey of 2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide?
The InChIKey is NFPBZOLFKOOMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2.C21H34N4O2S/c1-14-5-6-15(17(22)7-14)10-23-19(27)16-8-21(9-16)12-25(13-21)11-18(26)24-20(2,3)4;1-13(2)19-23-14(3)16(28-19)9-22-18(27)15-7-21(8-15)11-25(12-21)10-17(26)24-20(4,5)6/h5-7,16H,8-13H2,1-4H3,(H,23,27)(H,24,26);13,15H,7-12H2,1-6H3,(H,22,27)(H,24,26).
What are the key properties of 2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide?
2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 798.54 g/mol, XLogP of 5.71, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)-2-oxoethyl]-N-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide;2-[2-(tert-butylamino)-2-oxoethyl]-N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]-2-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 169216579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).