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

C19H25ClN4O3S — CID 68960850

IUPAC[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride
SMILESCOc1ccc(-c2cc(C(=O)N3CCCC[C@H](N)C3)c(NC(N)=O)s2)cc1.Cl
InChIInChI=1S/C19H24N4O3S.ClH/c1-26-14-7-5-12(6-8-14)16-10-15(17(27-16)22-19(21)25)18(24)23-9-3-2-4-13(20)11-23;/h5-8,10,13H,2-4,9,11,20H2,1H3,(H3,21,22,25);1H/t13-;/m0./s1
InChIKeyJRUFCVAKRGHONI-ZOWNYOTGSA-N
MW424.95 g/mol
LogP3.29
Rot. Bonds4

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

[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride (PubChem CID 68960850) has the molecular formula C19H25ClN4O3S and a molecular weight of 424.95 g/mol. Its IUPAC name is [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride.

Molecular Properties

Compound Name[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride
PubChem CID68960850
Molecular FormulaC19H25ClN4O3S
Molecular Weight424.95 g/mol
Exact Mass424.13
IUPAC Name[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride
SMILESCOc1ccc(-c2cc(C(=O)N3CCCC[C@H](N)C3)c(NC(N)=O)s2)cc1.Cl
InChIInChI=1S/C19H24N4O3S.ClH/c1-26-14-7-5-12(6-8-14)16-10-15(17(27-16)22-19(21)25)18(24)23-9-3-2-4-13(20)11-23;/h5-8,10,13H,2-4,9,11,20H2,1H3,(H3,21,22,25);1H/t13-;/m0./s1
InChIKeyJRUFCVAKRGHONI-ZOWNYOTGSA-N
XLogP3.29
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea
CID 52946129
[3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea
CID 11494523
(3-aminopiperidin-1-yl)-(3-methoxy-5-phenylthiophen-2-yl)methanone;hydrochloride
CID 119379893
[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3S)-1-methylpiperidin-3-yl]carbamate
CID 69153291
(3-aminopiperidin-1-yl)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 119378470
2-(carbamoylamino)-N-(2-methoxyethyl)-5-(4-methoxyphenyl)thiophene-3-carboxamide
CID 11624450
N-(2-aminoethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide
CID 11624156
(3-aminopiperidin-1-yl)-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 119380053
(1-carbamoylpiperidin-3-yl) 2-(carbamoylamino)-5-(4-chlorophenyl)thiophene-3-carboxylate
CID 91195730
2-(carbamoylamino)-5-(4-methoxyphenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]thiophene-3-carboxamide
CID 174506569
(1-carbamoylazepan-3-yl) 2-(carbamoylamino)-5-(3-fluorophenyl)thiophene-3-carboxylate
CID 90793053
(3-aminopiperidin-1-yl)-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119377142

Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride?
The IUPAC name of [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride (CID 68960850) is [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride.
What is the SMILES notation for [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride?
The canonical SMILES for [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride is COc1ccc(-c2cc(C(=O)N3CCCC[C@H](N)C3)c(NC(N)=O)s2)cc1.Cl.
What is the InChIKey of [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride?
The InChIKey is JRUFCVAKRGHONI-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H24N4O3S.ClH/c1-26-14-7-5-12(6-8-14)16-10-15(17(27-16)22-19(21)25)18(24)23-9-3-2-4-13(20)11-23;/h5-8,10,13H,2-4,9,11,20H2,1H3,(H3,21,22,25);1H/t13-;/m0./s1.
What are the key properties of [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride?
[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride has a molecular weight of 424.95 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride is sourced from PubChem (CID 68960850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).