N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide

C19H24N4O3S — CID 174506555

IUPACN-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)N[C@H]2CCCCNC2)c(NC(N)=O)s1
InChIInChI=1S/C19H24N4O3S/c1-26-15-8-3-2-7-13(15)16-10-14(18(27-16)23-19(20)25)17(24)22-12-6-4-5-9-21-11-12/h2-3,7-8,10,12,21H,4-6,9,11H2,1H3,(H,22,24)(H3,20,23,25)/t12-/m0/s1
InChIKeyHLRJNMRURLZMTL-LBPRGKRZSA-N
MW388.49 g/mol
LogP2.79
Rot. Bonds5

About N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide

N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide (PubChem CID 174506555) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide
PubChem CID174506555
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)N[C@H]2CCCCNC2)c(NC(N)=O)s1
InChIInChI=1S/C19H24N4O3S/c1-26-15-8-3-2-7-13(15)16-10-14(18(27-16)23-19(20)25)17(24)22-12-6-4-5-9-21-11-12/h2-3,7-8,10,12,21H,4-6,9,11H2,1H3,(H,22,24)(H3,20,23,25)/t12-/m0/s1
InChIKeyHLRJNMRURLZMTL-LBPRGKRZSA-N
XLogP2.79
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(carbamoylamino)-5-(4-fluoro-2-phenylmethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077942
2-(carbamoylamino)-5-(4-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11349000
2-(carbamoylamino)-5-(2,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077105
3-(carbamoylamino)-5-(2,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077403
2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-(1H-pyrazol-4-yl)thiophene-3-carboxamide
CID 67077304
2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11451776
2-(carbamoylamino)-5-(3-carbamoylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 44560523
2-(carbamoylamino)-5-(2-fluoro-4-phenylmethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077654
5-(4-amino-3-fluorophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077870
2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077917
2-(carbamoylamino)-5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077447
[2-(carbamoylamino)-5-(4-methoxyphenyl)thiophen-3-yl] N-[(3R)-azepan-3-yl]carbamate
CID 69152628

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide?
The IUPAC name of N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide (CID 174506555) is N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide.
What is the SMILES notation for N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide?
The canonical SMILES for N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide is COc1ccccc1-c1cc(C(=O)N[C@H]2CCCCNC2)c(NC(N)=O)s1.
What is the InChIKey of N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide?
The InChIKey is HLRJNMRURLZMTL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-26-15-8-3-2-7-13(15)16-10-14(18(27-16)23-19(20)25)17(24)22-12-6-4-5-9-21-11-12/h2-3,7-8,10,12,21H,4-6,9,11H2,1H3,(H,22,24)(H3,20,23,25)/t12-/m0/s1.
What are the key properties of N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide?
N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-azepan-3-yl]-2-(carbamoylamino)-5-(2-methoxyphenyl)thiophene-3-carboxamide is sourced from PubChem (CID 174506555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).