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

C18H21N3O3S — CID 3244372

IUPACN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3noc4c3CCCC4)c2C(N)=O)C1
InChIInChI=1S/C18H21N3O3S/c1-9-6-7-11-13(8-9)25-18(14(11)16(19)22)20-17(23)15-10-4-2-3-5-12(10)24-21-15/h9H,2-8H2,1H3,(H2,19,22)(H,20,23)
InChIKeyNAIDOJZMCLMXTB-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.09
Rot. Bonds3

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

N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 3244372) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID3244372
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3noc4c3CCCC4)c2C(N)=O)C1
InChIInChI=1S/C18H21N3O3S/c1-9-6-7-11-13(8-9)25-18(14(11)16(19)22)20-17(23)15-10-4-2-3-5-12(10)24-21-15/h9H,2-8H2,1H3,(H2,19,22)(H,20,23)
InChIKeyNAIDOJZMCLMXTB-UHFFFAOYSA-N
XLogP3.09
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-isoxazolecarboxamide
CID 2971259
5-tert-butyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 4777498
2-(4,5,6,7-Tetrahydrobenzo[2,1-d]isoxazol-3-ylcarbonylamino)-4,5,6,7-tetrahydr obenzo[b]thiophene-3-carboxamide
CID 5128815
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-3-isoxazolecarboxamide
CID 5308330
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 5309708
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-4-nitro-3-isoxazolecarboxamide
CID 16188044
N-[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]-5-isopropyl-4-nitroisoxazole-3-carboxamide
CID 16195299
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2861907
2-{[5-(3-Chlorophenyl)isoxazol-3-yl]carbonylamino}-6-methyl-4,5,6,7-tetrahydro benzo[b]thiophene-3-carboxamide
CID 15988645
N-[6-(tert-butyl)-3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)][5-(4-fluor ophenyl)isoxazol-3-yl]carboxamide
CID 15988817
2-{[5-(4-Fluorophenyl)isoxazol-3-yl]carbonylamino}-6-methyl-4,5,6,7-tetrahydro benzo[b]thiophene-3-carboxamide
CID 15988823
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 3243783

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 3244372) is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC1CCc2c(sc(NC(=O)c3noc4c3CCCC4)c2C(N)=O)C1.
What is the InChIKey of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is NAIDOJZMCLMXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-9-6-7-11-13(8-9)25-18(14(11)16(19)22)20-17(23)15-10-4-2-3-5-12(10)24-21-15/h9H,2-8H2,1H3,(H2,19,22)(H,20,23).
What are the key properties of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 3.09, 3 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)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 3244372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).