N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol

C22H31N5OS2 — CID 145326577

IUPACN-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol
SMILESCS.Cc1sc(N(CC2CCC(N(C)C)CC2)c2ccc(C#N)cc2)nc1NC=O
InChIInChI=1S/C21H27N5OS.CH4S/c1-15-20(23-14-27)24-21(28-15)26(19-10-4-16(12-22)5-11-19)13-17-6-8-18(9-7-17)25(2)3;1-2/h4-5,10-11,14,17-18H,6-9,13H2,1-3H3,(H,23,27);2H,1H3
InChIKeyHMCBJMRGTGQBEP-UHFFFAOYSA-N
MW445.66 g/mol
LogP4.70
Rot. Bonds7

About N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol

N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol (PubChem CID 145326577) has the molecular formula C22H31N5OS2 and a molecular weight of 445.66 g/mol. Its IUPAC name is N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol.

Molecular Properties

Compound NameN-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol
PubChem CID145326577
Molecular FormulaC22H31N5OS2
Molecular Weight445.66 g/mol
Exact Mass445.20
IUPAC NameN-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol
SMILESCS.Cc1sc(N(CC2CCC(N(C)C)CC2)c2ccc(C#N)cc2)nc1NC=O
InChIInChI=1S/C21H27N5OS.CH4S/c1-15-20(23-14-27)24-21(28-15)26(19-10-4-16(12-22)5-11-19)13-17-6-8-18(9-7-17)25(2)3;1-2/h4-5,10-11,14,17-18H,6-9,13H2,1-3H3,(H,23,27);2H,1H3
InChIKeyHMCBJMRGTGQBEP-UHFFFAOYSA-N
XLogP4.70
TPSA72.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.66
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(N-benzyl-4-cyanoanilino)-5-methyl-1,3-thiazol-4-yl]formamide;cyclopropanethiol
CID 145326600
4-[cycloheptylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 145326829
2-[4-cyano-N-(cyclopropylmethyl)anilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 145326811
N-[2-[4-cyano-N-(pyridin-2-ylmethyl)anilino]-5-methyl-1,3-thiazol-4-yl]formamide
CID 145326607
4-[3-cyclopentylpropyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155027958
4-[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]benzonitrile
CID 155027719
2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236341
2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
CID 129235929
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
4-[(4-formyl-5-methyl-1,3-thiazol-2-yl)-(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 155028017
4-[1,3-benzothiazol-2-ylmethyl-(4-formyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 155028039
4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 155027703

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol?
The IUPAC name of N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol (CID 145326577) is N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol.
What is the SMILES notation for N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol?
The canonical SMILES for N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol is CS.Cc1sc(N(CC2CCC(N(C)C)CC2)c2ccc(C#N)cc2)nc1NC=O.
What is the InChIKey of N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol?
The InChIKey is HMCBJMRGTGQBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS.CH4S/c1-15-20(23-14-27)24-21(28-15)26(19-10-4-16(12-22)5-11-19)13-17-6-8-18(9-7-17)25(2)3;1-2/h4-5,10-11,14,17-18H,6-9,13H2,1-3H3,(H,23,27);2H,1H3.
What are the key properties of N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol?
N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol has a molecular weight of 445.66 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyano-N-[[4-(dimethylamino)cyclohexyl]methyl]anilino]-5-methyl-1,3-thiazol-4-yl]formamide;methanethiol is sourced from PubChem (CID 145326577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).