N-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide

C20H18ClN3O2S2 — CID 139008815

IUPACN-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nc(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)s2)cs1)c1ccccc1
InChIInChI=1S/C20H18ClN3O2S2/c21-17-7-6-16(28-17)14-8-15(14)20(26)22-9-13-11-27-18(24-13)10-23-19(25)12-4-2-1-3-5-12/h1-7,11,14-15H,8-10H2,(H,22,26)(H,23,25)/t14-,15-/m1/s1
InChIKeyMXYOQRQEAMZJMT-HUUCEWRRSA-N
MW431.97 g/mol
LogP4.21
Rot. Bonds7

About N-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide

N-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide (PubChem CID 139008815) has the molecular formula C20H18ClN3O2S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide
PubChem CID139008815
Molecular FormulaC20H18ClN3O2S2
Molecular Weight431.97 g/mol
Exact Mass431.05
IUPAC NameN-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nc(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)s2)cs1)c1ccccc1
InChIInChI=1S/C20H18ClN3O2S2/c21-17-7-6-16(28-17)14-8-15(14)20(26)22-9-13-11-27-18(24-13)10-23-19(25)12-4-2-1-3-5-12/h1-7,11,14-15H,8-10H2,(H,22,26)(H,23,25)/t14-,15-/m1/s1
InChIKeyMXYOQRQEAMZJMT-HUUCEWRRSA-N
XLogP4.21
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide?
The IUPAC name of N-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide (CID 139008815) is N-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide?
The canonical SMILES for N-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide is O=C(NCc1nc(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)s2)cs1)c1ccccc1.
What is the InChIKey of N-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide?
The InChIKey is MXYOQRQEAMZJMT-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H18ClN3O2S2/c21-17-7-6-16(28-17)14-8-15(14)20(26)22-9-13-11-27-18(24-13)10-23-19(25)12-4-2-1-3-5-12/h1-7,11,14-15H,8-10H2,(H,22,26)(H,23,25)/t14-,15-/m1/s1.
What are the key properties of N-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide?
N-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide has a molecular weight of 431.97 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(1R,2R)-2-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 139008815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).