3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H21ClN4O3S — CID 55911084

IUPAC3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NC1CCN(C(=O)Nc2ccccc2)CC1)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C20H21ClN4O3S/c21-18-7-6-17(29-18)15-12-16(28-24-15)19(26)22-14-8-10-25(11-9-14)20(27)23-13-4-2-1-3-5-13/h1-7,14,16H,8-12H2,(H,22,26)(H,23,27)
InChIKeyZYUBUUNYVRMKDU-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.71
Rot. Bonds4

About 3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 55911084) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID55911084
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NC1CCN(C(=O)Nc2ccccc2)CC1)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C20H21ClN4O3S/c21-18-7-6-17(29-18)15-12-16(28-24-15)19(26)22-14-8-10-25(11-9-14)20(27)23-13-4-2-1-3-5-13/h1-7,14,16H,8-12H2,(H,22,26)(H,23,27)
InChIKeyZYUBUUNYVRMKDU-UHFFFAOYSA-N
XLogP3.71
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 60527538
(5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 97084934
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55671021
(5R)-3-(5-chlorothiophen-2-yl)-N-(1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94191507
3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 71939531
(5R)-3-(5-chlorothiophen-2-yl)-N-(2-morpholin-4-yl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94641828
(5R)-3-(5-chlorothiophen-2-yl)-N-[3-(1,3-dithian-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 97011500
3-(5-chlorothiophen-2-yl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55872638
3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 75463209
(4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 60526495
[(5R)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 97017227
4-[(2-chlorobenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 51324372

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 55911084) is 3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)C1CC(c2ccc(Cl)s2)=NO1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is ZYUBUUNYVRMKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c21-18-7-6-17(29-18)15-12-16(28-24-15)19(26)22-14-8-10-25(11-9-14)20(27)23-13-4-2-1-3-5-13/h1-7,14,16H,8-12H2,(H,22,26)(H,23,27).
What are the key properties of 3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 432.93 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 55911084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).