(1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide

C19H25N5O2S2 — CID 89170014

IUPAC(1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide
SMILESC=C(S/C=C(\N)c1sc(NC(=O)N2CC[C@@H]3C[C@@]32C(N)=O)nc1C)C1CCC1
InChIInChI=1S/C19H25N5O2S2/c1-10-15(14(20)9-27-11(2)12-4-3-5-12)28-17(22-10)23-18(26)24-7-6-13-8-19(13,24)16(21)25/h9,12-13H,2-8,20H2,1H3,(H2,21,25)(H,22,23,26)/b14-9-/t13-,19+/m1/s1
InChIKeyOJTTXTJFYJEHGM-OMQHRAENSA-N
MW419.58 g/mol
LogP3.24
Rot. Bonds6

About (1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide

(1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide (PubChem CID 89170014) has the molecular formula C19H25N5O2S2 and a molecular weight of 419.58 g/mol. Its IUPAC name is (1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide.

Molecular Properties

Compound Name(1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide
PubChem CID89170014
Molecular FormulaC19H25N5O2S2
Molecular Weight419.58 g/mol
Exact Mass419.14
IUPAC Name(1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide
SMILESC=C(S/C=C(\N)c1sc(NC(=O)N2CC[C@@H]3C[C@@]32C(N)=O)nc1C)C1CCC1
InChIInChI=1S/C19H25N5O2S2/c1-10-15(14(20)9-27-11(2)12-4-3-5-12)28-17(22-10)23-18(26)24-7-6-13-8-19(13,24)16(21)25/h9,12-13H,2-8,20H2,1H3,(H2,21,25)(H,22,23,26)/b14-9-/t13-,19+/m1/s1
InChIKeyOJTTXTJFYJEHGM-OMQHRAENSA-N
XLogP3.24
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide with MolForge

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Related Compounds

(2S)-1-N-[5-[(Z)-1-amino-2-[1-[1-(trifluoromethyl)cyclopropyl]ethenylsulfanyl]ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
CID 89166168
(2S)-1-N-[5-[(Z)-1-amino-3-[1-(1-phenylcyclopentyl)ethenylimino]prop-1-enyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 136596688
1-acetyl-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 108804450
ethyl 2-(cyclohexanecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 868821
1-acetyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 47118869
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106347379
methyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 55523071
[2-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone
CID 46969369
(2S)-1-N-[5-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylpyrrolidine-1,2-dicarboxamide
CID 42645082
ethyl 4-methyl-2-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 22197814
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 38309039
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 110386308

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide?
The IUPAC name of (1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide (CID 89170014) is (1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide.
What is the SMILES notation for (1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide?
The canonical SMILES for (1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide is C=C(S/C=C(\N)c1sc(NC(=O)N2CC[C@@H]3C[C@@]32C(N)=O)nc1C)C1CCC1.
What is the InChIKey of (1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide?
The InChIKey is OJTTXTJFYJEHGM-OMQHRAENSA-N. The full InChI is InChI=1S/C19H25N5O2S2/c1-10-15(14(20)9-27-11(2)12-4-3-5-12)28-17(22-10)23-18(26)24-7-6-13-8-19(13,24)16(21)25/h9,12-13H,2-8,20H2,1H3,(H2,21,25)(H,22,23,26)/b14-9-/t13-,19+/m1/s1.
What are the key properties of (1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide?
(1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide has a molecular weight of 419.58 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-N-[5-[(Z)-1-amino-2-(1-cyclobutylethenylsulfanyl)ethenyl]-4-methyl-1,3-thiazol-2-yl]-2-azabicyclo[3.1.0]hexane-1,2-dicarboxamide is sourced from PubChem (CID 89170014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).