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

C17H21N5O2S — CID 44560570

IUPAC5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(-c2ccc(N)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C17H21N5O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9,18H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
InChIKeySJWFXKQCFFKYPP-LBPRGKRZSA-N
MW359.46 g/mol
LogP1.97
Rot. Bonds4

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

5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide (PubChem CID 44560570) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
PubChem CID44560570
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
SMILESNC(=O)Nc1sc(-c2ccc(N)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C17H21N5O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9,18H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
InChIKeySJWFXKQCFFKYPP-LBPRGKRZSA-N
XLogP1.97
TPSA122.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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-thiophen-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 658113
Lsmotinib
CID 130358571
5-[2-(3-Benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
CID 25138002
3-(carbamoylamino)-5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 57519527
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
N-[2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 827614
6-phenyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 2471294
3-(3-Methyl-ureido)-5-phenyl-thiophene-2-carboxylic acid amide
CID 11651993

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?
The IUPAC name of 5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide (CID 44560570) is 5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide.
What is the SMILES notation for 5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?
The canonical SMILES for 5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide is NC(=O)Nc1sc(-c2ccc(N)cc2)cc1C(=O)N[C@H]1CCCNC1.
What is the InChIKey of 5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?
The InChIKey is SJWFXKQCFFKYPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N5O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9,18H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1.
What are the key properties of 5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?
5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide has a molecular weight of 359.46 g/mol, XLogP of 1.97, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 44560570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).