[3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea

C18H22N4O3S — CID 11494523

IUPAC[3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea
SMILESCOc1ccc(-c2cc(C(=O)N3CCCNCC3)c(NC(N)=O)s2)cc1
InChIInChI=1S/C18H22N4O3S/c1-25-13-5-3-12(4-6-13)15-11-14(16(26-15)21-18(19)24)17(23)22-9-2-7-20-8-10-22/h3-6,11,20H,2,7-10H2,1H3,(H3,19,21,24)
InChIKeyQATFCTVOYOPBTG-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.35
Rot. Bonds4

About [3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea

[3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea (PubChem CID 11494523) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is [3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea.

Molecular Properties

Compound Name[3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea
PubChem CID11494523
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name[3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea
SMILESCOc1ccc(-c2cc(C(=O)N3CCCNCC3)c(NC(N)=O)s2)cc1
InChIInChI=1S/C18H22N4O3S/c1-25-13-5-3-12(4-6-13)15-11-14(16(26-15)21-18(19)24)17(23)22-9-2-7-20-8-10-22/h3-6,11,20H,2,7-10H2,1H3,(H3,19,21,24)
InChIKeyQATFCTVOYOPBTG-UHFFFAOYSA-N
XLogP2.35
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-methoxyphenyl)thiophen-2-yl]urea;hydrochloride
CID 68960850
1,4-diazepan-1-yl-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 119417023
[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-piperidin-3-yl]carbamate
CID 69153310
2-(carbamoylamino)-N-(2-methoxyethyl)-5-(4-methoxyphenyl)thiophene-3-carboxamide
CID 11624450
[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate
CID 69152628
[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-pyrrolidin-3-yl]carbamate
CID 69153822
N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 16771863
[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea
CID 52946129
1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride
CID 119415935
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
2-(carbamoylamino)-5-(4-methoxyphenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]thiophene-3-carboxamide
CID 174506569
2-(carbamoylamino)-5-(4-methoxyphenyl)-N-(2-phenoxyethyl)thiophene-3-carboxamide
CID 11560615

Frequently Asked Questions

What is the IUPAC name of [3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea?
The IUPAC name of [3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea (CID 11494523) is [3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea.
What is the SMILES notation for [3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea?
The canonical SMILES for [3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea is COc1ccc(-c2cc(C(=O)N3CCCNCC3)c(NC(N)=O)s2)cc1.
What is the InChIKey of [3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea?
The InChIKey is QATFCTVOYOPBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-25-13-5-3-12(4-6-13)15-11-14(16(26-15)21-18(19)24)17(23)22-9-2-7-20-8-10-22/h3-6,11,20H,2,7-10H2,1H3,(H3,19,21,24).
What are the key properties of [3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea?
[3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea has a molecular weight of 374.47 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea is sourced from PubChem (CID 11494523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).