tert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate

C18H31N3O3S — CID 124732571

IUPACtert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate
SMILESCC(C)c1ncc(C(=O)N[C@@H](C)CCCCNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C18H31N3O3S/c1-12(2)16-20-11-14(25-16)15(22)21-13(3)9-7-8-10-19-17(23)24-18(4,5)6/h11-13H,7-10H2,1-6H3,(H,19,23)(H,21,22)/t13-/m0/s1
InChIKeyJQYBXHKTCOVEFV-ZDUSSCGKSA-N
MW369.53 g/mol
LogP4.08
Rot. Bonds8

About tert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate

tert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate (PubChem CID 124732571) has the molecular formula C18H31N3O3S and a molecular weight of 369.53 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate
PubChem CID124732571
Molecular FormulaC18H31N3O3S
Molecular Weight369.53 g/mol
Exact Mass369.21
IUPAC Nametert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate
SMILESCC(C)c1ncc(C(=O)N[C@@H](C)CCCCNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C18H31N3O3S/c1-12(2)16-20-11-14(25-16)15(22)21-13(3)9-7-8-10-19-17(23)24-18(4,5)6/h11-13H,7-10H2,1-6H3,(H,19,23)(H,21,22)/t13-/m0/s1
InChIKeyJQYBXHKTCOVEFV-ZDUSSCGKSA-N
XLogP4.08
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate (CID 124732571) is tert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate is CC(C)c1ncc(C(=O)N[C@@H](C)CCCCNC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate?
The InChIKey is JQYBXHKTCOVEFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H31N3O3S/c1-12(2)16-20-11-14(25-16)15(22)21-13(3)9-7-8-10-19-17(23)24-18(4,5)6/h11-13H,7-10H2,1-6H3,(H,19,23)(H,21,22)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate?
tert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate has a molecular weight of 369.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]hexyl]carbamate is sourced from PubChem (CID 124732571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).