N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid

C21H30F3N5O4S — CID 155826402

IUPACN-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCNC(=O)C23CCN(C(=O)NC2CCCC2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O2S.C2HF3O2/c1-14-21-16(13-27-14)12-24-11-8-20-17(25)19(24)6-9-23(10-7-19)18(26)22-15-4-2-3-5-15;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3,(H,20,25)(H,22,26);(H,6,7)
InChIKeyRZBGKQOFNRSOSN-UHFFFAOYSA-N
MW505.56 g/mol
LogP2.50
Rot. Bonds3

About N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826402) has the molecular formula C21H30F3N5O4S and a molecular weight of 505.56 g/mol. Its IUPAC name is N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155826402
Molecular FormulaC21H30F3N5O4S
Molecular Weight505.56 g/mol
Exact Mass505.20
IUPAC NameN-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCNC(=O)C23CCN(C(=O)NC2CCCC2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O2S.C2HF3O2/c1-14-21-16(13-27-14)12-24-11-8-20-17(25)19(24)6-9-23(10-7-19)18(26)22-15-4-2-3-5-15;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3,(H,20,25)(H,22,26);(H,6,7)
InChIKeyRZBGKQOFNRSOSN-UHFFFAOYSA-N
XLogP2.50
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744416
1-Ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744417
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744421
1,4-Dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
3-[1-(4,4-Difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 67522983
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495956
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 134073005
3-Methyl-8-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146140529
9-Cyclopropylsulfonyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155828738
9-(Cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155830471
N,N-dimethyl-2-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155832911
9-(2-Methoxyacetyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155833787

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid (CID 155826402) is N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCNC(=O)C23CCN(C(=O)NC2CCCC2)CC3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RZBGKQOFNRSOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S.C2HF3O2/c1-14-21-16(13-27-14)12-24-11-8-20-17(25)19(24)6-9-23(10-7-19)18(26)22-15-4-2-3-5-15;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3,(H,20,25)(H,22,26);(H,6,7).
What are the key properties of N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 505.56 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).