trans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

C14H19N5OS — CID 97260090

IUPACtrans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1csc(CNC(=O)[C@H]2C[C@@H]2c2ncn[nH]2)n1
InChIInChI=1S/C14H19N5OS/c1-14(2,3)10-6-21-11(18-10)5-15-13(20)9-4-8(9)12-16-7-17-19-12/h6-9H,4-5H2,1-3H3,(H,15,20)(H,16,17,19)/t8-,9-/m0/s1
InChIKeyGMVSWYWFDIXRIN-IUCAKERBSA-N
MW305.41 g/mol
LogP1.98
Rot. Bonds4

About trans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 97260090) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
PubChem CID97260090
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Nametrans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1csc(CNC(=O)[C@H]2C[C@@H]2c2ncn[nH]2)n1
InChIInChI=1S/C14H19N5OS/c1-14(2,3)10-6-21-11(18-10)5-15-13(20)9-4-8(9)12-16-7-17-19-12/h6-9H,4-5H2,1-3H3,(H,15,20)(H,16,17,19)/t8-,9-/m0/s1
InChIKeyGMVSWYWFDIXRIN-IUCAKERBSA-N
XLogP1.98
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (CID 97260090) is trans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is CC(C)(C)c1csc(CNC(=O)[C@H]2C[C@@H]2c2ncn[nH]2)n1.
What is the InChIKey of trans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is GMVSWYWFDIXRIN-IUCAKERBSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-14(2,3)10-6-21-11(18-10)5-15-13(20)9-4-8(9)12-16-7-17-19-12/h6-9H,4-5H2,1-3H3,(H,15,20)(H,16,17,19)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 305.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 97260090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).