2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide

C19H18N4O3S2 — CID 118618673

IUPAC2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESCc1nc2cc(NC(=O)c3cc4sc(N5CCC(O)CC5)nc4s3)ccc2o1
InChIInChI=1S/C19H18N4O3S2/c1-10-20-13-8-11(2-3-14(13)26-10)21-17(25)15-9-16-18(27-15)22-19(28-16)23-6-4-12(24)5-7-23/h2-3,8-9,12,24H,4-7H2,1H3,(H,21,25)
InChIKeyMQLKFVSGBHLGRW-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.02
Rot. Bonds3

About 2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide

2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 118618673) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID118618673
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESCc1nc2cc(NC(=O)c3cc4sc(N5CCC(O)CC5)nc4s3)ccc2o1
InChIInChI=1S/C19H18N4O3S2/c1-10-20-13-8-11(2-3-14(13)26-10)21-17(25)15-9-16-18(27-15)22-19(28-16)23-6-4-12(24)5-7-23/h2-3,8-9,12,24H,4-7H2,1H3,(H,21,25)
InChIKeyMQLKFVSGBHLGRW-UHFFFAOYSA-N
XLogP4.02
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 118618673) is 2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide is Cc1nc2cc(NC(=O)c3cc4sc(N5CCC(O)CC5)nc4s3)ccc2o1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is MQLKFVSGBHLGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-10-20-13-8-11(2-3-14(13)26-10)21-17(25)15-9-16-18(27-15)22-19(28-16)23-6-4-12(24)5-7-23/h2-3,8-9,12,24H,4-7H2,1H3,(H,21,25).
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?
2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 118618673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).