N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide

C25H27N5O2S2 — CID 59689981

IUPACN-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
SMILESCc1cc(S(=O)(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)c(C)s1
InChIInChI=1S/C25H27N5O2S2/c1-18-9-7-8-12-22(18)28-25(27-17-26)29-13-14-30(23(16-29)21-10-5-4-6-11-21)34(31,32)24-15-19(2)33-20(24)3/h4-12,15,23H,13-14,16H2,1-3H3,(H,27,28)
InChIKeySEOWOTTYNSARAE-UHFFFAOYSA-N
MW493.66 g/mol
LogP4.48
Rot. Bonds4

About N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide

N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide (PubChem CID 59689981) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
PubChem CID59689981
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC NameN-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
SMILESCc1cc(S(=O)(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)c(C)s1
InChIInChI=1S/C25H27N5O2S2/c1-18-9-7-8-12-22(18)28-25(27-17-26)29-13-14-30(23(16-29)21-10-5-4-6-11-21)34(31,32)24-15-19(2)33-20(24)3/h4-12,15,23H,13-14,16H2,1-3H3,(H,27,28)
InChIKeySEOWOTTYNSARAE-UHFFFAOYSA-N
XLogP4.48
TPSA88.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-4-methylphenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 59689469
4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 59690338
4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 59689551
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide
CID 59689588
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide
CID 59689990
N-cyano-4-(1H-indole-2-carbonyl)-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
CID 59690566
N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690601
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide
CID 59689765
N-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59689740
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide
CID 59690616
N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690676
N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide
CID 59690004

Frequently Asked Questions

What is the IUPAC name of N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The IUPAC name of N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide (CID 59689981) is N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The canonical SMILES for N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide is Cc1cc(S(=O)(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)c(C)s1.
What is the InChIKey of N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The InChIKey is SEOWOTTYNSARAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-18-9-7-8-12-22(18)28-25(27-17-26)29-13-14-30(23(16-29)21-10-5-4-6-11-21)34(31,32)24-15-19(2)33-20(24)3/h4-12,15,23H,13-14,16H2,1-3H3,(H,27,28).
What are the key properties of N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide has a molecular weight of 493.66 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-(2,5-dimethylthiophen-3-yl)sulfonyl-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 59689981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).