tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate

C35H40N6O5S — CID 89110449

IUPACtert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)c(C(=O)NCC2C=CC=CC2)s1
InChIInChI=1S/C35H40N6O5S/c1-21-10-11-24(31(43)39-26-16-17-26)18-27(21)40-33-41-29(30(47-33)32(44)36-19-22-8-6-5-7-9-22)23-12-14-25(15-13-23)38-28(42)20-37-34(45)46-35(2,3)4/h5-8,10-15,18,22,26H,9,16-17,19-20H2,1-4H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,41)
InChIKeyRACJAGWCHOQHFU-UHFFFAOYSA-N
MW656.81 g/mol
LogP6.08
Rot. Bonds11

About tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 89110449) has the molecular formula C35H40N6O5S and a molecular weight of 656.81 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
PubChem CID89110449
Molecular FormulaC35H40N6O5S
Molecular Weight656.81 g/mol
Exact Mass656.28
IUPAC Nametert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)c(C(=O)NCC2C=CC=CC2)s1
InChIInChI=1S/C35H40N6O5S/c1-21-10-11-24(31(43)39-26-16-17-26)18-27(21)40-33-41-29(30(47-33)32(44)36-19-22-8-6-5-7-9-22)23-12-14-25(15-13-23)38-28(42)20-37-34(45)46-35(2,3)4/h5-8,10-15,18,22,26H,9,16-17,19-20H2,1-4H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,41)
InChIKeyRACJAGWCHOQHFU-UHFFFAOYSA-N
XLogP6.08
TPSA150.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 56.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 89154921
tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
CID 11422408
2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 142981914
4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 11239781
methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate
CID 86616446
tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate;N-cyclopropylformamide
CID 142981898
N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide
CID 11261880
tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
CID 68804619
4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 89112306
methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate
CID 59140598
tert-butyl N-[3-[3-[5-(benzylcarbamoyl)-2-(2,5-dimethylanilino)-1,3-thiazol-4-yl]anilino]-3-oxopropyl]carbamate
CID 142981899
tert-butyl N-[2-[4-[(2,3-dimethylquinoxaline-6-carbonyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916963

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate (CID 89110449) is tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate is Cc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)c(C(=O)NCC2C=CC=CC2)s1.
What is the InChIKey of tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate?
The InChIKey is RACJAGWCHOQHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O5S/c1-21-10-11-24(31(43)39-26-16-17-26)18-27(21)40-33-41-29(30(47-33)32(44)36-19-22-8-6-5-7-9-22)23-12-14-25(15-13-23)38-28(42)20-37-34(45)46-35(2,3)4/h5-8,10-15,18,22,26H,9,16-17,19-20H2,1-4H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,41).
What are the key properties of tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 656.81 g/mol, XLogP of 6.08, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[5-(cyclohexa-2,4-dien-1-ylmethylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 89110449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).