N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C21H20ClN3O3S — CID 5013637

IUPACN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C21H20ClN3O3S/c1-10-7-8-13-15(9-10)29-21(17(13)19(23)26)24-20(27)16-11(2)28-25-18(16)12-5-3-4-6-14(12)22/h3-6,10H,7-9H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyPSHNNPOXZYOMBJ-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.84
Rot. Bonds4

About N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 5013637) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID5013637
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C21H20ClN3O3S/c1-10-7-8-13-15(9-10)29-21(17(13)19(23)26)24-20(27)16-11(2)28-25-18(16)12-5-3-4-6-14(12)22/h3-6,10H,7-9H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyPSHNNPOXZYOMBJ-UHFFFAOYSA-N
XLogP4.84
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 5013637) is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2.
What is the InChIKey of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is PSHNNPOXZYOMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-10-7-8-13-15(9-10)29-21(17(13)19(23)26)24-20(27)16-11(2)28-25-18(16)12-5-3-4-6-14(12)22/h3-6,10H,7-9H2,1-2H3,(H2,23,26)(H,24,27).
What are the key properties of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 429.93 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 5013637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).