N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide

C21H25N3O3S2 — CID 18160095

IUPACN-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide
SMILESO=C(CSc1ccccc1C(=O)NNC(=O)c1cccs1)NCC1CCCCC1
InChIInChI=1S/C21H25N3O3S2/c25-19(22-13-15-7-2-1-3-8-15)14-29-17-10-5-4-9-16(17)20(26)23-24-21(27)18-11-6-12-28-18/h4-6,9-12,15H,1-3,7-8,13-14H2,(H,22,25)(H,23,26)(H,24,27)
InChIKeyBXAJSWRVIQXXAZ-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.61
Rot. Bonds7

About N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide

N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide (PubChem CID 18160095) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide
PubChem CID18160095
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameN-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide
SMILESO=C(CSc1ccccc1C(=O)NNC(=O)c1cccs1)NCC1CCCCC1
InChIInChI=1S/C21H25N3O3S2/c25-19(22-13-15-7-2-1-3-8-15)14-29-17-10-5-4-9-16(17)20(26)23-24-21(27)18-11-6-12-28-18/h4-6,9-12,15H,1-3,7-8,13-14H2,(H,22,25)(H,23,26)(H,24,27)
InChIKeyBXAJSWRVIQXXAZ-UHFFFAOYSA-N
XLogP3.61
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 55333923
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4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid
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CID 112793176
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(furan-3-ylmethyl)benzamide
CID 55838539
N-(cyclohexylmethyl)-2-[2-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]sulfanylacetamide
CID 55341943
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2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365131
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-pyridin-3-ylbenzamide
CID 51162122
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide (CID 18160095) is N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide is O=C(CSc1ccccc1C(=O)NNC(=O)c1cccs1)NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide?
The InChIKey is BXAJSWRVIQXXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c25-19(22-13-15-7-2-1-3-8-15)14-29-17-10-5-4-9-16(17)20(26)23-24-21(27)18-11-6-12-28-18/h4-6,9-12,15H,1-3,7-8,13-14H2,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide?
N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide has a molecular weight of 431.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[2-[(thiophene-2-carbonylamino)carbamoyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 18160095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).