(3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide

C25H31N5O4S — CID 168939946

IUPAC(3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide
SMILESC#CCNC(=O)CNC(=O)[C@@H]1CNS(=O)(=O)N1C1CCN([C@H](C)c2cccc3ccccc23)CC1
InChIInChI=1S/C25H31N5O4S/c1-3-13-26-24(31)17-27-25(32)23-16-28-35(33,34)30(23)20-11-14-29(15-12-20)18(2)21-10-6-8-19-7-4-5-9-22(19)21/h1,4-10,18,20,23,28H,11-17H2,2H3,(H,26,31)(H,27,32)/t18-,23+/m1/s1
InChIKeyRACHPBUGRRQZFF-JPYJTQIMSA-N
MW497.62 g/mol
LogP0.75
Rot. Bonds7

About (3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide

(3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide (PubChem CID 168939946) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is (3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide
PubChem CID168939946
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name(3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide
SMILESC#CCNC(=O)CNC(=O)[C@@H]1CNS(=O)(=O)N1C1CCN([C@H](C)c2cccc3ccccc23)CC1
InChIInChI=1S/C25H31N5O4S/c1-3-13-26-24(31)17-27-25(32)23-16-28-35(33,34)30(23)20-11-14-29(15-12-20)18(2)21-10-6-8-19-7-4-5-9-22(19)21/h1,4-10,18,20,23,28H,11-17H2,2H3,(H,26,31)(H,27,32)/t18-,23+/m1/s1
InChIKeyRACHPBUGRRQZFF-JPYJTQIMSA-N
XLogP0.75
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide with MolForge

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Related Compounds

2-[[2-[cyclopropylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168940000
2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168940159
1-[(1R)-1-naphthalen-1-ylethyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 90670154
1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxylic acid
CID 155289856
N-[(4-fluorophenyl)methyl]-1-(1-naphthalen-1-ylethyl)piperidine-4-carboxamide
CID 155891033
N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]cyclobutanecarboxamide
CID 176652835
2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid
CID 168939988
N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide
CID 168939846
2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid
CID 168940115
2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168939979
methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate
CID 168940144
N-[(3-fluorophenyl)methyl]-1-(1-naphthalen-1-ylethyl)piperidine-4-carboxamide
CID 76853653

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide?
The IUPAC name of (3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide (CID 168939946) is (3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide?
The canonical SMILES for (3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide is C#CCNC(=O)CNC(=O)[C@@H]1CNS(=O)(=O)N1C1CCN([C@H](C)c2cccc3ccccc23)CC1.
What is the InChIKey of (3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide?
The InChIKey is RACHPBUGRRQZFF-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-3-13-26-24(31)17-27-25(32)23-16-28-35(33,34)30(23)20-11-14-29(15-12-20)18(2)21-10-6-8-19-7-4-5-9-22(19)21/h1,4-10,18,20,23,28H,11-17H2,2H3,(H,26,31)(H,27,32)/t18-,23+/m1/s1.
What are the key properties of (3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide?
(3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide is sourced from PubChem (CID 168939946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).