(1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C12H18N4OS — CID 88572983

IUPAC(1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)N1C[C@@H]2C[C@H]1CN2C(=O)Nc1nccs1
InChIInChI=1S/C12H18N4OS/c1-8(2)15-6-10-5-9(15)7-16(10)12(17)14-11-13-3-4-18-11/h3-4,8-10H,5-7H2,1-2H3,(H,13,14,17)/t9-,10-/m0/s1
InChIKeySNTSWXXVIBOLKO-UWVGGRQHSA-N
MW266.37 g/mol
LogP1.84
Rot. Bonds2

About (1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 88572983) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is (1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID88572983
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name(1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)N1C[C@@H]2C[C@H]1CN2C(=O)Nc1nccs1
InChIInChI=1S/C12H18N4OS/c1-8(2)15-6-10-5-9(15)7-16(10)12(17)14-11-13-3-4-18-11/h3-4,8-10H,5-7H2,1-2H3,(H,13,14,17)/t9-,10-/m0/s1
InChIKeySNTSWXXVIBOLKO-UWVGGRQHSA-N
XLogP1.84
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyl-N-(1,3-thiazol-2-yl)propanamide
CID 141028315
2-methyl-1-(1,3-thiazol-2-ylcarbamoyl)piperidine-4-carboxylic acid
CID 106743843
3-methyl-1-(1,3-thiazol-2-ylcarbamoyl)piperidine-4-carboxylic acid
CID 114278560
(2S)-2-methyl-N-(1,3-thiazol-2-yl)pentanamide
CID 7302765
(5aS,9aR)-N-(1,3-thiazol-2-yl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxamide
CID 97255258
(2S)-2-(methylamino)-N-(1,3-thiazol-2-yl)propanamide
CID 59361268
(2S)-2-piperidin-1-yl-N-(1,3-thiazol-2-yl)propanamide
CID 40932668
2-(4-cyclopentyl-1,4-diazepan-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 167773947
3-(5-cyclopropylpyrimidin-2-yl)-N-(1,3-thiazol-2-yl)azetidine-1-carboxamide
CID 166267057
6-(1-propan-2-ylpyrrolidin-2-yl)-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 110253678
3-pyrazol-1-yl-N-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 126946395
cis-(1R,2S)-3-methylidene-1-N,2-N-bis(1,3-thiazol-2-yl)cyclopropane-1,2-dicarboxamide
CID 2313436

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 88572983) is (1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is CC(C)N1C[C@@H]2C[C@H]1CN2C(=O)Nc1nccs1.
What is the InChIKey of (1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is SNTSWXXVIBOLKO-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-8(2)15-6-10-5-9(15)7-16(10)12(17)14-11-13-3-4-18-11/h3-4,8-10H,5-7H2,1-2H3,(H,13,14,17)/t9-,10-/m0/s1.
What are the key properties of (1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-propan-2-yl-N-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 88572983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).