5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide

C15H21N3O2S3 — CID 12797284

IUPAC5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide
SMILESCC(C)(C)NC[C@H](O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
InChIInChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/t9-/m0/s1
InChIKeyBHIAIPWSVYSKJS-VIFPVBQESA-N
MW371.55 g/mol
LogP2.81
Rot. Bonds7

About 5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide

5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide (PubChem CID 12797284) has the molecular formula C15H21N3O2S3 and a molecular weight of 371.55 g/mol. Its IUPAC name is 5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide
PubChem CID12797284
Molecular FormulaC15H21N3O2S3
Molecular Weight371.55 g/mol
Exact Mass371.08
IUPAC Name5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide
SMILESCC(C)(C)NC[C@H](O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
InChIInChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/t9-/m0/s1
InChIKeyBHIAIPWSVYSKJS-VIFPVBQESA-N
XLogP2.81
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide (CID 12797284) is 5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide is CC(C)(C)NC[C@H](O)CSc1nc(-c2ccc(C(N)=O)s2)cs1.
What is the InChIKey of 5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide?
The InChIKey is BHIAIPWSVYSKJS-VIFPVBQESA-N. The full InChI is InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/t9-/m0/s1.
What are the key properties of 5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide?
5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide has a molecular weight of 371.55 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-1,3-thiazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 12797284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).