(3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide

C29H28N4O4S — CID 98336626

IUPAC(3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
SMILESCc1nc2cc(N3C(=O)c4cccc(N5CCC[C@H](C(=O)N(C)[C@@H](C)c6ccco6)C5)c4C3=O)ccc2s1
InChIInChI=1S/C29H28N4O4S/c1-17(24-10-6-14-37-24)31(3)27(34)19-7-5-13-32(16-19)23-9-4-8-21-26(23)29(36)33(28(21)35)20-11-12-25-22(15-20)30-18(2)38-25/h4,6,8-12,14-15,17,19H,5,7,13,16H2,1-3H3/t17-,19-/m0/s1
InChIKeyLEADZPARCBEFFB-HKUYNNGSSA-N
MW528.63 g/mol
LogP5.43
Rot. Bonds5

About (3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide

(3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide (PubChem CID 98336626) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
PubChem CID98336626
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC Name(3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
SMILESCc1nc2cc(N3C(=O)c4cccc(N5CCC[C@H](C(=O)N(C)[C@@H](C)c6ccco6)C5)c4C3=O)ccc2s1
InChIInChI=1S/C29H28N4O4S/c1-17(24-10-6-14-37-24)31(3)27(34)19-7-5-13-32(16-19)23-9-4-8-21-26(23)29(36)33(28(21)35)20-11-12-25-22(15-20)30-18(2)38-25/h4,6,8-12,14-15,17,19H,5,7,13,16H2,1-3H3/t17-,19-/m0/s1
InChIKeyLEADZPARCBEFFB-HKUYNNGSSA-N
XLogP5.43
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 125168035
(3S)-1-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(1S)-1-thiophen-2-ylethyl]piperidine-3-carboxamide
CID 125158807
(3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide
CID 26280763
1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]-N-methyl-N-(1-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 45199213
(3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
CID 51901241
N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45211713
1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide
CID 45184457
2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45173908
(3S)-1-cyclohexyl-N-[(1R)-1-(furan-2-yl)ethyl]-N-methylpyrrolidine-3-carboxamide
CID 95788715
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
CID 125159114
N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45169680
4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione
CID 98343818

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide (CID 98336626) is (3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide is Cc1nc2cc(N3C(=O)c4cccc(N5CCC[C@H](C(=O)N(C)[C@@H](C)c6ccco6)C5)c4C3=O)ccc2s1.
What is the InChIKey of (3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The InChIKey is LEADZPARCBEFFB-HKUYNNGSSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-17(24-10-6-14-37-24)31(3)27(34)19-7-5-13-32(16-19)23-9-4-8-21-26(23)29(36)33(28(21)35)20-11-12-25-22(15-20)30-18(2)38-25/h4,6,8-12,14-15,17,19H,5,7,13,16H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
(3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 98336626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).