tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate

C17H21ClN4O3S — CID 54433492

IUPACtert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1nc(N)sc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O3S/c1-17(2,3)25-16(24)21-9-8-20-14(23)12-13(26-15(19)22-12)10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)
InChIKeyWJDLYKHEHVGWPP-UHFFFAOYSA-N
MW396.90 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate (PubChem CID 54433492) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
PubChem CID54433492
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Nametert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1nc(N)sc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O3S/c1-17(2,3)25-16(24)21-9-8-20-14(23)12-13(26-15(19)22-12)10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)
InChIKeyWJDLYKHEHVGWPP-UHFFFAOYSA-N
XLogP3.30
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 52904827
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tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
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tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
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tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
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tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate
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2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
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tert-butyl N-[(2-amino-6-chloroquinolin-3-yl)methyl]carbamate
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tert-butyl N-[2-[(4-chloro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 114518206
tert-butyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 47453309
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate (CID 54433492) is tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1nc(N)sc1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate?
The InChIKey is WJDLYKHEHVGWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-17(2,3)25-16(24)21-9-8-20-14(23)12-13(26-15(19)22-12)10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24).
What are the key properties of tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate has a molecular weight of 396.90 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 54433492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).