5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

C19H20N4O2S2 — CID 86609952

IUPAC5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
SMILESNC(=O)Nc1cc(-c2cc3ccccc3s2)sc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C19H20N4O2S2/c20-19(25)23-13-9-16(15-8-11-4-1-2-6-14(11)26-15)27-17(13)18(24)22-12-5-3-7-21-10-12/h1-2,4,6,8-9,12,21H,3,5,7,10H2,(H,22,24)(H3,20,23,25)/t12-/m0/s1
InChIKeyIWWXDHZDTODIFS-LBPRGKRZSA-N
MW400.53 g/mol
LogP3.60
Rot. Bonds4

About 5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide (PubChem CID 86609952) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
PubChem CID86609952
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
SMILESNC(=O)Nc1cc(-c2cc3ccccc3s2)sc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C19H20N4O2S2/c20-19(25)23-13-9-16(15-8-11-4-1-2-6-14(11)26-15)27-17(13)18(24)22-12-5-3-7-21-10-12/h1-2,4,6,8-9,12,21H,3,5,7,10H2,(H,22,24)(H3,20,23,25)/t12-/m0/s1
InChIKeyIWWXDHZDTODIFS-LBPRGKRZSA-N
XLogP3.60
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(carbamoylamino)-5-(3,4-difluorophenyl)-N-piperidin-3-ylthiophene-2-carboxamide
CID 72830255
3-(carbamoylamino)-5-[4-(dimethylamino)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077101
3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077396
3-(carbamoylamino)-5-(2,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077403
3-(carbamoylamino)-5-[2-(3-fluorophenyl)ethyl]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 130358497
5-(4-chlorophenyl)-3-(hydroxycarbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 87260220
3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide
CID 137363976
5-(4-chlorophenyl)-3-[(3-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077991
3-methoxy-5-phenyl-N-piperidin-3-ylthiophene-2-carboxamide;hydrochloride
CID 119427157
2-(carbamoylamino)-5-(4-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11349000
N-[(3R)-piperidin-3-yl]-1-benzofuran-2-carboxamide
CID 93216054
5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077972

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide (CID 86609952) is 5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide is NC(=O)Nc1cc(-c2cc3ccccc3s2)sc1C(=O)N[C@H]1CCCNC1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
The InChIKey is IWWXDHZDTODIFS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c20-19(25)23-13-9-16(15-8-11-4-1-2-6-14(11)26-15)27-17(13)18(24)22-12-5-3-7-21-10-12/h1-2,4,6,8-9,12,21H,3,5,7,10H2,(H,22,24)(H3,20,23,25)/t12-/m0/s1.
What are the key properties of 5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 3.60, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 86609952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).