tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate

C22H35N3O2S — CID 143840630

IUPACtert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate
SMILESC=C/C(=C\C(=C/C)CCc1csc(C(C)C)n1)CCNNC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O2S/c1-8-17(10-11-19-15-28-20(24-19)16(3)4)14-18(9-2)12-13-23-25-21(26)27-22(5,6)7/h8-9,14-16,23H,2,10-13H2,1,3-7H3,(H,25,26)/b17-8-,18-14+
InChIKeySDRCLCPMCTYVLX-UZCYSTGLSA-N
MW405.61 g/mol
LogP5.68
Rot. Bonds10

About tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate

tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate (PubChem CID 143840630) has the molecular formula C22H35N3O2S and a molecular weight of 405.61 g/mol. Its IUPAC name is tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate
PubChem CID143840630
Molecular FormulaC22H35N3O2S
Molecular Weight405.61 g/mol
Exact Mass405.24
IUPAC Nametert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate
SMILESC=C/C(=C\C(=C/C)CCc1csc(C(C)C)n1)CCNNC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O2S/c1-8-17(10-11-19-15-28-20(24-19)16(3)4)14-18(9-2)12-13-23-25-21(26)27-22(5,6)7/h8-9,14-16,23H,2,10-13H2,1,3-7H3,(H,25,26)/b17-8-,18-14+
InChIKeySDRCLCPMCTYVLX-UZCYSTGLSA-N
XLogP5.68
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.61
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-propan-2-yl-1,3-thiazol-4-yl)butanoic acid
CID 174645476
tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate
CID 111886249
methyl N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate
CID 110728086
methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
CID 54275115
2,2-dimethyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]propan-1-amine;hydrochloride
CID 115607884
[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazol-4-yl]methyl acetate
CID 122521409
tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride
CID 22829472
N-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethanamine
CID 18758998
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]propanamide
CID 115919637
tert-butyl N-(prop-2-enylamino)carbamate
CID 11240753
2-amino-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]acetamide;dihydrochloride
CID 119869470
1-cyclopropyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]methanamine
CID 115589650

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate (CID 143840630) is tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate is C=C/C(=C\C(=C/C)CCc1csc(C(C)C)n1)CCNNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate?
The InChIKey is SDRCLCPMCTYVLX-UZCYSTGLSA-N. The full InChI is InChI=1S/C22H35N3O2S/c1-8-17(10-11-19-15-28-20(24-19)16(3)4)14-18(9-2)12-13-23-25-21(26)27-22(5,6)7/h8-9,14-16,23H,2,10-13H2,1,3-7H3,(H,25,26)/b17-8-,18-14+.
What are the key properties of tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate?
tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate has a molecular weight of 405.61 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3Z,5Z)-3-ethenyl-5-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]hepta-3,5-dienyl]amino]carbamate is sourced from PubChem (CID 143840630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).