1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate

C30H29N5O5S2 — CID 21357795

IUPAC1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)OC(C)c5ccccc5)c4)cs3)s2)cc(OC)c1OC
InChIInChI=1S/C30H29N5O5S2/c1-17(18-9-6-5-7-10-18)40-30(36)33-20-12-8-11-19(13-20)22-16-41-28(34-22)26-27(31)35-29(42-26)32-21-14-23(37-2)25(39-4)24(15-21)38-3/h5-17H,31H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyHFQXHJYCGUAHKE-UHFFFAOYSA-N
MW603.73 g/mol
LogP7.59
Rot. Bonds10

About 1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate

1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate (PubChem CID 21357795) has the molecular formula C30H29N5O5S2 and a molecular weight of 603.73 g/mol. Its IUPAC name is 1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate
PubChem CID21357795
Molecular FormulaC30H29N5O5S2
Molecular Weight603.73 g/mol
Exact Mass603.16
IUPAC Name1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate
SMILESCOc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)OC(C)c5ccccc5)c4)cs3)s2)cc(OC)c1OC
InChIInChI=1S/C30H29N5O5S2/c1-17(18-9-6-5-7-10-18)40-30(36)33-20-12-8-11-19(13-20)22-16-41-28(34-22)26-27(31)35-29(42-26)32-21-14-23(37-2)25(39-4)24(15-21)38-3/h5-17H,31H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyHFQXHJYCGUAHKE-UHFFFAOYSA-N
XLogP7.59
TPSA129.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea
CID 22994071
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide
CID 142653534
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylpentanamide
CID 21358224
(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide
CID 21358228
methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate
CID 21358073
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide
CID 22993990
5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
CID 21357966
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-(4-hydroxy-2-oxo-1,3-thiazol-3-yl)acetamide
CID 91374414
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-ethylbenzamide
CID 22993956
(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 21358205
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-(2-chloroethyl)benzamide
CID 21358232
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-1H-benzimidazole-5-carboxamide
CID 135796505

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate?
The IUPAC name of 1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate (CID 21357795) is 1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate?
The canonical SMILES for 1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate is COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)OC(C)c5ccccc5)c4)cs3)s2)cc(OC)c1OC.
What is the InChIKey of 1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate?
The InChIKey is HFQXHJYCGUAHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5S2/c1-17(18-9-6-5-7-10-18)40-30(36)33-20-12-8-11-19(13-20)22-16-41-28(34-22)26-27(31)35-29(42-26)32-21-14-23(37-2)25(39-4)24(15-21)38-3/h5-17H,31H2,1-4H3,(H,32,35)(H,33,36).
What are the key properties of 1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate?
1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate has a molecular weight of 603.73 g/mol, XLogP of 7.59, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 21357795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).