[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea

C18H21ClN4O2S — CID 52946129

IUPAC[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea
SMILESNC(=O)Nc1sc(-c2ccc(Cl)cc2)cc1C(=O)N1CCCC[C@H](N)C1
InChIInChI=1S/C18H21ClN4O2S/c19-12-6-4-11(5-7-12)15-9-14(16(26-15)22-18(21)25)17(24)23-8-2-1-3-13(20)10-23/h4-7,9,13H,1-3,8,10,20H2,(H3,21,22,25)/t13-/m0/s1
InChIKeyMNBNRGSPKFNOBE-ZDUSSCGKSA-N
MW392.91 g/mol
LogP3.51
Rot. Bonds3

About [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea

[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea (PubChem CID 52946129) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea.

Molecular Properties

Compound Name[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea
PubChem CID52946129
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea
SMILESNC(=O)Nc1sc(-c2ccc(Cl)cc2)cc1C(=O)N1CCCC[C@H](N)C1
InChIInChI=1S/C18H21ClN4O2S/c19-12-6-4-11(5-7-12)15-9-14(16(26-15)22-18(21)25)17(24)23-8-2-1-3-13(20)10-23/h4-7,9,13H,1-3,8,10,20H2,(H3,21,22,25)/t13-/m0/s1
InChIKeyMNBNRGSPKFNOBE-ZDUSSCGKSA-N
XLogP3.51
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride
CID 68960850
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-(4-chlorophenyl)thiophene-3-carboxylate
CID 91195730
2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11451776
[3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea
CID 11494523
(3-aminopiperidin-1-yl)-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119377764
(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate
CID 90793053
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-[3-(piperidine-1-carbonyl)phenyl]thiophene-3-carboxylate
CID 123834232
[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-chlorophenyl)phenyl]methanone
CID 175436371
(3-aminopiperidin-1-yl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119377654
(3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride
CID 154896930
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
N-[2-(3-aminopiperidine-1-carbonyl)-4-chlorophenyl]benzenesulfonamide
CID 119378827

Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea?
The IUPAC name of [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea (CID 52946129) is [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea.
What is the SMILES notation for [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea?
The canonical SMILES for [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea is NC(=O)Nc1sc(-c2ccc(Cl)cc2)cc1C(=O)N1CCCC[C@H](N)C1.
What is the InChIKey of [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea?
The InChIKey is MNBNRGSPKFNOBE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c19-12-6-4-11(5-7-12)15-9-14(16(26-15)22-18(21)25)17(24)23-8-2-1-3-13(20)10-23/h4-7,9,13H,1-3,8,10,20H2,(H3,21,22,25)/t13-/m0/s1.
What are the key properties of [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea?
[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea has a molecular weight of 392.91 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea is sourced from PubChem (CID 52946129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).