2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide

C18H22N4O4S2 — CID 44560574

IUPAC2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIInChI=1S/C18H22N4O4S2/c1-28(25,26)13-6-4-11(5-7-13)15-9-14(17(27-15)22-18(19)24)16(23)21-12-3-2-8-20-10-12/h4-7,9,12,20H,2-3,8,10H2,1H3,(H,21,23)(H3,19,22,24)/t12-/m0/s1
InChIKeyRJXXPEOYQWYUIP-LBPRGKRZSA-N
MW422.53 g/mol
LogP1.79
Rot. Bonds5

About 2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide

2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide (PubChem CID 44560574) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
PubChem CID44560574
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC Name2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIInChI=1S/C18H22N4O4S2/c1-28(25,26)13-6-4-11(5-7-13)15-9-14(17(27-15)22-18(19)24)16(23)21-12-3-2-8-20-10-12/h4-7,9,12,20H,2-3,8,10H2,1H3,(H,21,23)(H3,19,22,24)/t12-/m0/s1
InChIKeyRJXXPEOYQWYUIP-LBPRGKRZSA-N
XLogP1.79
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Azd7762
CID 11152667
2-(Carbamoylamino)-5-Phenyl-N-[(3s)-Piperidin-3-Yl]thiophene-3-Carboxamide
CID 11313946
2-(Carbamoylamino)-5-(4-Chlorophenyl)-N-[(3s)-Piperidin-3-Yl]thiophene-3-Carboxamide
CID 11451776
1-(3-(Methylcarbamoyl)-5-phenylthiophen-2-yl)urea
CID 9878679
2-[[4-[Cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxamide
CID 3311528
1-(3-Carbamoyl-5-(4-(piperidin-1-ylmethyl)phenyl)thiophen-2-yl)urea
CID 10109058
(S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(4-(piperidine-1-carbonyl)phenyl)thiophen-2-yl)urea
CID 11236402
1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-chlorophenyl)thiophen-2-yl)urea
CID 11303495
(S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamoyl)thiophen-2-yl)urea
CID 11349000
5-(3-fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide
CID 16041610
6-Ethyl-2-(4-((4-ethylpiperazin-1-yl)sulfonyl)benzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 16896338
1-(3-Carbamoyl-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)thiophen-2-yl)urea
CID 21914398

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide (CID 44560574) is 2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide is CS(=O)(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1.
What is the InChIKey of 2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?
The InChIKey is RJXXPEOYQWYUIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-28(25,26)13-6-4-11(5-7-13)15-9-14(17(27-15)22-18(19)24)16(23)21-12-3-2-8-20-10-12/h4-7,9,12,20H,2-3,8,10H2,1H3,(H,21,23)(H3,19,22,24)/t12-/m0/s1.
What are the key properties of 2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?
2-(carbamoylamino)-5-(4-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 1.79, 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-methylsulfonylphenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 44560574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).