4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide

C16H17N5O3S2 — CID 134418914

IUPAC4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
SMILESCS(=O)(=O)N1CCN(C#N)CC1C(=O)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C16H17N5O3S2/c1-26(23,24)21-8-7-20(11-17)10-13(21)15(22)19-16-18-9-14(25-16)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3,(H,18,19,22)
InChIKeyNSCGKWUGFVGHKI-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.18
Rot. Bonds4

About 4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide

4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide (PubChem CID 134418914) has the molecular formula C16H17N5O3S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
PubChem CID134418914
Molecular FormulaC16H17N5O3S2
Molecular Weight391.48 g/mol
Exact Mass391.08
IUPAC Name4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
SMILESCS(=O)(=O)N1CCN(C#N)CC1C(=O)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C16H17N5O3S2/c1-26(23,24)21-8-7-20(11-17)10-13(21)15(22)19-16-18-9-14(25-16)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3,(H,18,19,22)
InChIKeyNSCGKWUGFVGHKI-UHFFFAOYSA-N
XLogP1.18
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide?
The IUPAC name of 4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide (CID 134418914) is 4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide.
What is the SMILES notation for 4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide?
The canonical SMILES for 4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide is CS(=O)(=O)N1CCN(C#N)CC1C(=O)Nc1ncc(-c2ccccc2)s1.
What is the InChIKey of 4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide?
The InChIKey is NSCGKWUGFVGHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S2/c1-26(23,24)21-8-7-20(11-17)10-13(21)15(22)19-16-18-9-14(25-16)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3,(H,18,19,22).
What are the key properties of 4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide?
4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methylsulfonyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide is sourced from PubChem (CID 134418914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).