tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate

C20H26N4O3S — CID 99801662

IUPACtert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate
SMILESCc1nc(-c2ccc(NC(=O)NC/C=C/CNC(=O)OC(C)(C)C)cc2)cs1
InChIInChI=1S/C20H26N4O3S/c1-14-23-17(13-28-14)15-7-9-16(10-8-15)24-18(25)21-11-5-6-12-22-19(26)27-20(2,3)4/h5-10,13H,11-12H2,1-4H3,(H,22,26)(H2,21,24,25)/b6-5+
InChIKeyGVYYOEZPQISATH-AATRIKPKSA-N
MW402.52 g/mol
LogP4.32
Rot. Bonds6

About tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate (PubChem CID 99801662) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate
PubChem CID99801662
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Nametert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate
SMILESCc1nc(-c2ccc(NC(=O)NC/C=C/CNC(=O)OC(C)(C)C)cc2)cs1
InChIInChI=1S/C20H26N4O3S/c1-14-23-17(13-28-14)15-7-9-16(10-8-15)24-18(25)21-11-5-6-12-22-19(26)27-20(2,3)4/h5-10,13H,11-12H2,1-4H3,(H,22,26)(H2,21,24,25)/b6-5+
InChIKeyGVYYOEZPQISATH-AATRIKPKSA-N
XLogP4.32
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
CID 55414687
2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]acetamide
CID 46545817
methyl N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamate
CID 108727310
2,2-dimethyl-N-[4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-4-oxobutyl]propanamide
CID 32757711
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107252707
2-methoxy-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 51239098
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108810165
tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139371491
3-bromo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 108727345
2-[4-[[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetyl]amino]phenyl]acetamide
CID 31862065
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-phenylbutanamide
CID 2978695
tert-butyl N-[4-[4-[[2-(4-methoxyanilino)acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate
CID 87952172

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate (CID 99801662) is tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate is Cc1nc(-c2ccc(NC(=O)NC/C=C/CNC(=O)OC(C)(C)C)cc2)cs1.
What is the InChIKey of tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate?
The InChIKey is GVYYOEZPQISATH-AATRIKPKSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-14-23-17(13-28-14)15-7-9-16(10-8-15)24-18(25)21-11-5-6-12-22-19(26)27-20(2,3)4/h5-10,13H,11-12H2,1-4H3,(H,22,26)(H2,21,24,25)/b6-5+.
What are the key properties of tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate has a molecular weight of 402.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]but-2-enyl]carbamate is sourced from PubChem (CID 99801662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).