N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate

C33H42N4O5S — CID 174465775

IUPACN-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate
SMILESCOC(C)=O.COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4[nH]3)sc2CC2CCCCC2)c(OC)cc1CN
InChIInChI=1S/C30H36N4O3S.C3H6O2/c1-17-10-18(2)27-20(11-17)13-23(32-27)29(35)34-30-33-28(26(38-30)12-19-8-6-5-7-9-19)22-15-24(36-3)21(16-31)14-25(22)37-4;1-3(4)5-2/h10-11,13-15,19,32H,5-9,12,16,31H2,1-4H3,(H,33,34,35);1-2H3
InChIKeyJOMAHXNPBPQNQK-UHFFFAOYSA-N
MW606.79 g/mol
LogP6.94
Rot. Bonds8

About N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate

N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate (PubChem CID 174465775) has the molecular formula C33H42N4O5S and a molecular weight of 606.79 g/mol. Its IUPAC name is N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate.

Molecular Properties

Compound NameN-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate
PubChem CID174465775
Molecular FormulaC33H42N4O5S
Molecular Weight606.79 g/mol
Exact Mass606.29
IUPAC NameN-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate
SMILESCOC(C)=O.COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4[nH]3)sc2CC2CCCCC2)c(OC)cc1CN
InChIInChI=1S/C30H36N4O3S.C3H6O2/c1-17-10-18(2)27-20(11-17)13-23(32-27)29(35)34-30-33-28(26(38-30)12-19-8-6-5-7-9-19)22-15-24(36-3)21(16-31)14-25(22)37-4;1-3(4)5-2/h10-11,13-15,19,32H,5-9,12,16,31H2,1-4H3,(H,33,34,35);1-2H3
InChIKeyJOMAHXNPBPQNQK-UHFFFAOYSA-N
XLogP6.94
TPSA128.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate with MolForge

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Related Compounds

methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate
CID 86594538
2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;N-ethylethanamine
CID 10146590
2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid
CID 86594539
5,7-dimethyl-N-[(2-methylpropan-2-yl)oxy]-1H-indole-2-carboxamide
CID 102169309
N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 13234330
2-cycloheptyl-1-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 106682017
2-[2-bromo-4-(2-methoxy-4,5-dimethylphenyl)-1H-imidazol-5-yl]acetic acid
CID 84611862
N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-6-oxo-1H-pyridine-3-carboxamide
CID 167809370
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 38493209
2-[2-[(4-methylbenzoyl)amino]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200245
2-[2-benzamido-4-(3,4-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200223
N-(7-methoxy-8-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 769130

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate?
The IUPAC name of N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate (CID 174465775) is N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate.
What is the SMILES notation for N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate?
The canonical SMILES for N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate is COC(C)=O.COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4[nH]3)sc2CC2CCCCC2)c(OC)cc1CN.
What is the InChIKey of N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate?
The InChIKey is JOMAHXNPBPQNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S.C3H6O2/c1-17-10-18(2)27-20(11-17)13-23(32-27)29(35)34-30-33-28(26(38-30)12-19-8-6-5-7-9-19)22-15-24(36-3)21(16-31)14-25(22)37-4;1-3(4)5-2/h10-11,13-15,19,32H,5-9,12,16,31H2,1-4H3,(H,33,34,35);1-2H3.
What are the key properties of N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate?
N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate has a molecular weight of 606.79 g/mol, XLogP of 6.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate is sourced from PubChem (CID 174465775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).