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

C19H23N5O3S — CID 44560668

IUPAC2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
SMILESCNC(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIInChI=1S/C19H23N5O3S/c1-21-16(25)12-6-4-11(5-7-12)15-9-14(18(28-15)24-19(20)27)17(26)23-13-3-2-8-22-10-13/h4-7,9,13,22H,2-3,8,10H2,1H3,(H,21,25)(H,23,26)(H3,20,24,27)/t13-/m0/s1
InChIKeyMLRCSHKJXWOFGJ-ZDUSSCGKSA-N
MW401.49 g/mol
LogP1.75
Rot. Bonds5

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

2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide (PubChem CID 44560668) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
PubChem CID44560668
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
SMILESCNC(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIInChI=1S/C19H23N5O3S/c1-21-16(25)12-6-4-11(5-7-12)15-9-14(18(28-15)24-19(20)27)17(26)23-13-3-2-8-22-10-13/h4-7,9,13,22H,2-3,8,10H2,1H3,(H,21,25)(H,23,26)(H3,20,24,27)/t13-/m0/s1
InChIKeyMLRCSHKJXWOFGJ-ZDUSSCGKSA-N
XLogP1.75
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide (CID 44560668) is 2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide is CNC(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1.
What is the InChIKey of 2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?
The InChIKey is MLRCSHKJXWOFGJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-21-16(25)12-6-4-11(5-7-12)15-9-14(18(28-15)24-19(20)27)17(26)23-13-3-2-8-22-10-13/h4-7,9,13,22H,2-3,8,10H2,1H3,(H,21,25)(H,23,26)(H3,20,24,27)/t13-/m0/s1.
What are the key properties of 2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?
2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 1.75, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-[4-(methylcarbamoyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 44560668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).