2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide

C18H18N4O3S2 — CID 118618706

IUPAC2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESCc1nc2cc(NC(=O)c3cc4sc(N(C)CCCO)nc4s3)ccc2o1
InChIInChI=1S/C18H18N4O3S2/c1-10-19-12-8-11(4-5-13(12)25-10)20-16(24)14-9-15-17(26-14)21-18(27-15)22(2)6-3-7-23/h4-5,8-9,23H,3,6-7H2,1-2H3,(H,20,24)
InChIKeyFQNIKBWYRNLIFA-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.88
Rot. Bonds6

About 2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide

2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 118618706) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID118618706
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESCc1nc2cc(NC(=O)c3cc4sc(N(C)CCCO)nc4s3)ccc2o1
InChIInChI=1S/C18H18N4O3S2/c1-10-19-12-8-11(4-5-13(12)25-10)20-16(24)14-9-15-17(26-14)21-18(27-15)22(2)6-3-7-23/h4-5,8-9,23H,3,6-7H2,1-2H3,(H,20,24)
InChIKeyFQNIKBWYRNLIFA-UHFFFAOYSA-N
XLogP3.88
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Antitubercular agent-25
CID 102593986
2-(2,6-dimethylmorpholin-4-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 118618294
2-[2-hydroxyethyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 118618336
2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 118618673
Antitubercular agent-26
CID 118618746
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 140783694
N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-morpholin-4-ylethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 140783698
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(methoxymethyl)-1,3-benzoxazol-5-amine
CID 71975787
2-[2-(4-Fluoroanilino)-1,3-thiazol-4-yl]-1,3-benzoxazol-5-amine
CID 8048386
N-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)-2-morpholin-4-ylthieno[2,3-d][1,3]thiazole-5-carboxamide
CID 118618293
N-(2-methyl-1,3-benzoxazol-5-yl)-2-[methyl-(3,3,3-trifluoro-2-methoxypropyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 118618315
2-[4-(4-fluoroanilino)piperidin-1-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 118618338

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of 2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 118618706) is 2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for 2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide is Cc1nc2cc(NC(=O)c3cc4sc(N(C)CCCO)nc4s3)ccc2o1.
What is the InChIKey of 2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is FQNIKBWYRNLIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-10-19-12-8-11(4-5-13(12)25-10)20-16(24)14-9-15-17(26-14)21-18(27-15)22(2)6-3-7-23/h4-5,8-9,23H,3,6-7H2,1-2H3,(H,20,24).
What are the key properties of 2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxypropyl(methyl)amino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 118618706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).