2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate

C34H58N4O4S2 — CID 169263589

IUPAC2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(S(=O)NCCN(C)C)c1.CCCC(C)=O.CCCC(C)C
InChIInChI=1S/C23H34N4O3S2.C6H14.C5H10O/c1-16(2)30-23(28)26-18-10-11-19(21(14-18)32(29)25-12-13-27(3)4)20-15-24-22(31-20)17-8-6-5-7-9-17;1-4-5-6(2)3;1-3-4-5(2)6/h10-11,14-17,25H,5-9,12-13H2,1-4H3,(H,26,28);6H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyHVRPNTJWHCTVJC-UHFFFAOYSA-N
MW651.00 g/mol
LogP8.81
Rot. Bonds13

About 2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate

2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate (PubChem CID 169263589) has the molecular formula C34H58N4O4S2 and a molecular weight of 651.00 g/mol. Its IUPAC name is 2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate
PubChem CID169263589
Molecular FormulaC34H58N4O4S2
Molecular Weight651.00 g/mol
Exact Mass650.39
IUPAC Name2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(S(=O)NCCN(C)C)c1.CCCC(C)=O.CCCC(C)C
InChIInChI=1S/C23H34N4O3S2.C6H14.C5H10O/c1-16(2)30-23(28)26-18-10-11-19(21(14-18)32(29)25-12-13-27(3)4)20-15-24-22(31-20)17-8-6-5-7-9-17;1-4-5-6(2)3;1-3-4-5(2)6/h10-11,14-17,25H,5-9,12-13H2,1-4H3,(H,26,28);6H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyHVRPNTJWHCTVJC-UHFFFAOYSA-N
XLogP8.81
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.00
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-(hydroxymethyl)benzenesulfinamide;propan-2-yl carbamate
CID 155693517
propan-2-yl carbamate;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(piperidin-1-ylmethyl)phenyl]carbamate
CID 169263334
2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-[[(1E,3Z)-1,4-diaminohexa-1,3-dienyl]amino]-N-ethylbenzenesulfinamide
CID 155693735
propan-2-yl N-[3-acetamido-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 170361875
propan-2-yl N-[3-diethylphosphoryl-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 156832426
5-amino-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfinamide;cyclopropyl carbamate
CID 155693539
propan-2-yl N-[3-cyclopropylsulfanyl-4-[2-[4-(methylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 167263056
propan-2-yl N-[3-methoxy-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 170361952
propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-tert-butylsulfinamoylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 138462886
tert-butyl 4-[2-(2-cyclohexyl-1,3-thiazol-5-yl)-5-(propan-2-yloxycarbonylamino)phenyl]piperazine-1-carboxylate;propan-2-yl carbamate
CID 169263449
methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate
CID 169263646
[4-[5-[2-(carbamoylamino)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 170312191

Frequently Asked Questions

What is the IUPAC name of 2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate?
The IUPAC name of 2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate (CID 169263589) is 2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate.
What is the SMILES notation for 2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate?
The canonical SMILES for 2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(S(=O)NCCN(C)C)c1.CCCC(C)=O.CCCC(C)C.
What is the InChIKey of 2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate?
The InChIKey is HVRPNTJWHCTVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S2.C6H14.C5H10O/c1-16(2)30-23(28)26-18-10-11-19(21(14-18)32(29)25-12-13-27(3)4)20-15-24-22(31-20)17-8-6-5-7-9-17;1-4-5-6(2)3;1-3-4-5(2)6/h10-11,14-17,25H,5-9,12-13H2,1-4H3,(H,26,28);6H,4-5H2,1-3H3;3-4H2,1-2H3.
What are the key properties of 2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate?
2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate has a molecular weight of 651.00 g/mol, XLogP of 8.81, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentane;pentan-2-one;propan-2-yl N-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-[2-(dimethylamino)ethylsulfinamoyl]phenyl]carbamate is sourced from PubChem (CID 169263589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).