(3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

C18H23N5O2S — CID 97117244

IUPAC(3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC[C@H](C(=O)N2CCN(c3nsc4ccccc34)CC2)C1
InChIInChI=1S/C18H23N5O2S/c19-18(25)23-7-3-4-13(12-23)17(24)22-10-8-21(9-11-22)16-14-5-1-2-6-15(14)26-20-16/h1-2,5-6,13H,3-4,7-12H2,(H2,19,25)/t13-/m0/s1
InChIKeyNCSFQAADNYZXSG-ZDUSSCGKSA-N
MW373.48 g/mol
LogP1.74
Rot. Bonds2

About (3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

(3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide (PubChem CID 97117244) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is (3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
PubChem CID97117244
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name(3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC[C@H](C(=O)N2CCN(c3nsc4ccccc34)CC2)C1
InChIInChI=1S/C18H23N5O2S/c19-18(25)23-7-3-4-13(12-23)17(24)22-10-8-21(9-11-22)16-14-5-1-2-6-15(14)26-20-16/h1-2,5-6,13H,3-4,7-12H2,(H2,19,25)/t13-/m0/s1
InChIKeyNCSFQAADNYZXSG-ZDUSSCGKSA-N
XLogP1.74
TPSA82.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 118765457
(3R)-3-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]piperidine-1-carboxamide
CID 51933994
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155974342
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]methanone
CID 121168273
[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate
CID 125390269
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidin-3-yl]methanone
CID 121168569
3-(4-phenylazepane-1-carbonyl)piperidine-1-carboxamide
CID 136522919
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[(2R)-morpholin-2-yl]methanone
CID 95891534
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-morpholin-2-ylmethanone
CID 56908154
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 16764503
(2R)-1-(1,2-benzothiazol-3-yl)piperidine-2-carboxylic acid
CID 97169146
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methyl-2-pyrrol-1-ylpropan-1-one
CID 118775576

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide (CID 97117244) is (3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide is NC(=O)N1CCC[C@H](C(=O)N2CCN(c3nsc4ccccc34)CC2)C1.
What is the InChIKey of (3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide?
The InChIKey is NCSFQAADNYZXSG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O2S/c19-18(25)23-7-3-4-13(12-23)17(24)22-10-8-21(9-11-22)16-14-5-1-2-6-15(14)26-20-16/h1-2,5-6,13H,3-4,7-12H2,(H2,19,25)/t13-/m0/s1.
What are the key properties of (3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide?
(3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]piperidine-1-carboxamide is sourced from PubChem (CID 97117244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).