(3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid

C17H20N4O5S2 — CID 67077923

IUPAC(3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid
SMILESNC(=O)Nc1cc(-c2ccccc2)sc1S(=O)(=O)N[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C17H20N4O5S2/c18-16(22)19-13-9-14(11-5-2-1-3-6-11)27-15(13)28(25,26)20-12-7-4-8-21(10-12)17(23)24/h1-3,5-6,9,12,20H,4,7-8,10H2,(H,23,24)(H3,18,19,22)/t12-/m0/s1
InChIKeyQTCFNDFLHDIWEZ-LBPRGKRZSA-N
MW424.50 g/mol
LogP2.33
Rot. Bonds5

About (3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid

(3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid (PubChem CID 67077923) has the molecular formula C17H20N4O5S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid
PubChem CID67077923
Molecular FormulaC17H20N4O5S2
Molecular Weight424.50 g/mol
Exact Mass424.09
IUPAC Name(3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid
SMILESNC(=O)Nc1cc(-c2ccccc2)sc1S(=O)(=O)N[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C17H20N4O5S2/c18-16(22)19-13-9-14(11-5-2-1-3-6-11)27-15(13)28(25,26)20-12-7-4-8-21(10-12)17(23)24/h1-3,5-6,9,12,20H,4,7-8,10H2,(H,23,24)(H3,18,19,22)/t12-/m0/s1
InChIKeyQTCFNDFLHDIWEZ-LBPRGKRZSA-N
XLogP2.33
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[1-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
CID 174521245
tert-butyl 3-[3-[3-(carbamoylamino)-5-phenylthiophen-2-yl]prop-2-enylsulfonylamino]piperidine-1-carboxylate
CID 174521242
3-hydrazinylpiperidine-1-carboxylic acid
CID 126736285
(3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 66915105
2-(carbamoylamino)-N-(1-ethylpiperidin-3-yl)-5-phenylthiophene-3-carboxamide
CID 67078144
3-(cyclohexylamino)-5-phenylthiophene-2-carboxylic acid
CID 22496289
N-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 172888723
N-[(3S)-1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]benzenesulfonamide
CID 95297567
3-[[3-(carbamoylamino)-5-[2-(4-ethoxycarbonylphenyl)ethynyl]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 137363994
(1-carbamoylazepan-3-yl) 3-(carbamoylamino)-5-(3-chlorophenyl)thiophene-2-carboxylate
CID 123791072
N-[1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl]methanesulfonamide
CID 47029348
3-[3-(methanesulfonamido)piperidine-1-carbonyl]benzoic acid
CID 126773299

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid (CID 67077923) is (3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid is NC(=O)Nc1cc(-c2ccccc2)sc1S(=O)(=O)N[C@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid?
The InChIKey is QTCFNDFLHDIWEZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4O5S2/c18-16(22)19-13-9-14(11-5-2-1-3-6-11)27-15(13)28(25,26)20-12-7-4-8-21(10-12)17(23)24/h1-3,5-6,9,12,20H,4,7-8,10H2,(H,23,24)(H3,18,19,22)/t12-/m0/s1.
What are the key properties of (3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid?
(3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67077923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).