[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate

C19H24N4O4S — CID 69152628

IUPAC[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate
SMILESCOc1ccc(-c2cc(OC(=O)N[C@@H]3CCCCNC3)c(NC(N)=O)s2)cc1
InChIInChI=1S/C19H24N4O4S/c1-26-14-7-5-12(6-8-14)16-10-15(17(28-16)23-18(20)24)27-19(25)22-13-4-2-3-9-21-11-13/h5-8,10,13,21H,2-4,9,11H2,1H3,(H,22,25)(H3,20,23,24)/t13-/m1/s1
InChIKeyNFBQUNYMWICWHM-CYBMUJFWSA-N
MW404.49 g/mol
LogP3.14
Rot. Bonds5

About [2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate

[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate (PubChem CID 69152628) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate.

Molecular Properties

Compound Name[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate
PubChem CID69152628
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate
SMILESCOc1ccc(-c2cc(OC(=O)N[C@@H]3CCCCNC3)c(NC(N)=O)s2)cc1
InChIInChI=1S/C19H24N4O4S/c1-26-14-7-5-12(6-8-14)16-10-15(17(28-16)23-18(20)24)27-19(25)22-13-4-2-3-9-21-11-13/h5-8,10,13,21H,2-4,9,11H2,1H3,(H,22,25)(H3,20,23,24)/t13-/m1/s1
InChIKeyNFBQUNYMWICWHM-CYBMUJFWSA-N
XLogP3.14
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-piperidin-3-yl]carbamate
CID 69153310
[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-pyrrolidin-3-yl]carbamate
CID 69153822
[2-(carbamoylamino)-5-[4-[2-(diethylamino)ethoxy]phenyl]thiophen-3-yl] N-[(3S)-azepan-3-yl]carbamate
CID 69154046
[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3S)-1-methylpiperidin-3-yl]carbamate
CID 69153291
[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-(1-ethylpiperidin-3-yl)carbamate
CID 69153019
N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide
CID 174506555
2-(carbamoylamino)-5-(4-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11349000
3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077396
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
2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077917
3-(carbamoylamino)-5-(2,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077403

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate?
The IUPAC name of [2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate (CID 69152628) is [2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate.
What is the SMILES notation for [2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate?
The canonical SMILES for [2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate is COc1ccc(-c2cc(OC(=O)N[C@@H]3CCCCNC3)c(NC(N)=O)s2)cc1.
What is the InChIKey of [2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate?
The InChIKey is NFBQUNYMWICWHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-26-14-7-5-12(6-8-14)16-10-15(17(28-16)23-18(20)24)27-19(25)22-13-4-2-3-9-21-11-13/h5-8,10,13,21H,2-4,9,11H2,1H3,(H,22,25)(H3,20,23,24)/t13-/m1/s1.
What are the key properties of [2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate?
[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate has a molecular weight of 404.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate is sourced from PubChem (CID 69152628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).