(3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide

C23H28N4O2S — CID 41105453

IUPAC(3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide
SMILESO=C(NC[C@@H](c1ccco1)N1CCCC1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C23H28N4O2S/c28-23(24-15-19(20-9-6-14-29-20)26-11-3-4-12-26)27-13-5-7-17(16-27)22-25-18-8-1-2-10-21(18)30-22/h1-2,6,8-10,14,17,19H,3-5,7,11-13,15-16H2,(H,24,28)/t17-,19-/m0/s1
InChIKeyLTMUYJOVEVVSMX-HKUYNNGSSA-N
MW424.57 g/mol
LogP4.62
Rot. Bonds5

About (3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide

(3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide (PubChem CID 41105453) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is (3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide
PubChem CID41105453
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name(3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide
SMILESO=C(NC[C@@H](c1ccco1)N1CCCC1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C23H28N4O2S/c28-23(24-15-19(20-9-6-14-29-20)26-11-3-4-12-26)27-13-5-7-17(16-27)22-25-18-8-1-2-10-21(18)30-22/h1-2,6,8-10,14,17,19H,3-5,7,11-13,15-16H2,(H,24,28)/t17-,19-/m0/s1
InChIKeyLTMUYJOVEVVSMX-HKUYNNGSSA-N
XLogP4.62
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 9452134
N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide
CID 39759523
2-cyclopropyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]quinoline-4-carboxamide
CID 17430843
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide
CID 8679090
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]cyclopropanecarboxamide
CID 7780302
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772647
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94124003
(3S)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 51933493

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide (CID 41105453) is (3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide is O=C(NC[C@@H](c1ccco1)N1CCCC1)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide?
The InChIKey is LTMUYJOVEVVSMX-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H28N4O2S/c28-23(24-15-19(20-9-6-14-29-20)26-11-3-4-12-26)27-13-5-7-17(16-27)22-25-18-8-1-2-10-21(18)30-22/h1-2,6,8-10,14,17,19H,3-5,7,11-13,15-16H2,(H,24,28)/t17-,19-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide?
(3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide is sourced from PubChem (CID 41105453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).