5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide

C15H21N3O2S3 — CID 67718985

IUPAC5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide
SMILESCC(C)(C)C(N)C(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
InChIInChI=1S/C15H21N3O2S3/c1-15(2,3)12(16)9(19)7-22-14-18-8(6-21-14)10-4-5-11(23-10)13(17)20/h4-6,9,12,19H,7,16H2,1-3H3,(H2,17,20)
InChIKeyDFQMSGNJVRXWIT-UHFFFAOYSA-N
MW371.55 g/mol
LogP2.80
Rot. Bonds6

About 5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide

5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide (PubChem CID 67718985) has the molecular formula C15H21N3O2S3 and a molecular weight of 371.55 g/mol. Its IUPAC name is 5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide
PubChem CID67718985
Molecular FormulaC15H21N3O2S3
Molecular Weight371.55 g/mol
Exact Mass371.08
IUPAC Name5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide
SMILESCC(C)(C)C(N)C(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
InChIInChI=1S/C15H21N3O2S3/c1-15(2,3)12(16)9(19)7-22-14-18-8(6-21-14)10-4-5-11(23-10)13(17)20/h4-6,9,12,19H,7,16H2,1-3H3,(H2,17,20)
InChIKeyDFQMSGNJVRXWIT-UHFFFAOYSA-N
XLogP2.80
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide (CID 67718985) is 5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide is CC(C)(C)C(N)C(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1.
What is the InChIKey of 5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide?
The InChIKey is DFQMSGNJVRXWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S3/c1-15(2,3)12(16)9(19)7-22-14-18-8(6-21-14)10-4-5-11(23-10)13(17)20/h4-6,9,12,19H,7,16H2,1-3H3,(H2,17,20).
What are the key properties of 5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide?
5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide has a molecular weight of 371.55 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-amino-2-hydroxy-4,4-dimethylpentyl)sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 67718985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).