3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide

C29H26ClN7O4S2 — CID 118959704

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide
SMILESNC(=O)c1cccc(C(=O)n2nc(-c3cc(N4CCOCC4)cc(=O)n3Cc3cscn3)cc2NCc2ccc(Cl)s2)c1
InChIInChI=1S/C29H26ClN7O4S2/c30-25-5-4-22(43-25)14-32-26-13-23(34-37(26)29(40)19-3-1-2-18(10-19)28(31)39)24-11-21(35-6-8-41-9-7-35)12-27(38)36(24)15-20-16-42-17-33-20/h1-5,10-13,16-17,32H,6-9,14-15H2,(H2,31,39)
InChIKeyHGBANAYPSJWDEQ-UHFFFAOYSA-N
MW636.16 g/mol
LogP4.17
Rot. Bonds9

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide

3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide (PubChem CID 118959704) has the molecular formula C29H26ClN7O4S2 and a molecular weight of 636.16 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide
PubChem CID118959704
Molecular FormulaC29H26ClN7O4S2
Molecular Weight636.16 g/mol
Exact Mass635.12
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide
SMILESNC(=O)c1cccc(C(=O)n2nc(-c3cc(N4CCOCC4)cc(=O)n3Cc3cscn3)cc2NCc2ccc(Cl)s2)c1
InChIInChI=1S/C29H26ClN7O4S2/c30-25-5-4-22(43-25)14-32-26-13-23(34-37(26)29(40)19-3-1-2-18(10-19)28(31)39)24-11-21(35-6-8-41-9-7-35)12-27(38)36(24)15-20-16-42-17-33-20/h1-5,10-13,16-17,32H,6-9,14-15H2,(H2,31,39)
InChIKeyHGBANAYPSJWDEQ-UHFFFAOYSA-N
XLogP4.17
TPSA137.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.16
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide (CID 118959704) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide is NC(=O)c1cccc(C(=O)n2nc(-c3cc(N4CCOCC4)cc(=O)n3Cc3cscn3)cc2NCc2ccc(Cl)s2)c1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide?
The InChIKey is HGBANAYPSJWDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O4S2/c30-25-5-4-22(43-25)14-32-26-13-23(34-37(26)29(40)19-3-1-2-18(10-19)28(31)39)24-11-21(35-6-8-41-9-7-35)12-27(38)36(24)15-20-16-42-17-33-20/h1-5,10-13,16-17,32H,6-9,14-15H2,(H2,31,39).
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide has a molecular weight of 636.16 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[4-morpholin-4-yl-6-oxo-1-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]pyrazole-1-carbonyl]benzamide is sourced from PubChem (CID 118959704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).