tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate

C16H24N4O3S — CID 126719396

IUPACtert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(-n2cc(CCCCO)cn2)s1
InChIInChI=1S/C16H24N4O3S/c1-16(2,3)23-15(22)18-10-13-9-17-14(24-13)20-11-12(8-19-20)6-4-5-7-21/h8-9,11,21H,4-7,10H2,1-3H3,(H,18,22)
InChIKeyHMRBDXDNZNIKRE-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.67
Rot. Bonds7

About tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate

tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate (PubChem CID 126719396) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate
PubChem CID126719396
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Nametert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(-n2cc(CCCCO)cn2)s1
InChIInChI=1S/C16H24N4O3S/c1-16(2,3)23-15(22)18-10-13-9-17-14(24-13)20-11-12(8-19-20)6-4-5-7-21/h8-9,11,21H,4-7,10H2,1-3H3,(H,18,22)
InChIKeyHMRBDXDNZNIKRE-UHFFFAOYSA-N
XLogP2.67
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate
CID 142744437
tert-butyl N-[[2-(5-ethyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methyl]carbamate
CID 158874937
tert-butyl N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]carbamate
CID 133059461
tert-butyl N-[[2-[4-[4-(diethylamino)butyl]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719487
tert-butyl 2-[4-(3-hydroxypropyl)pyrazol-1-yl]acetate
CID 122240642
tert-butyl N-[[2-[4-(dimethylamino)phenyl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719795
tert-butyl N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-5-yl]methyl]carbamate
CID 126719888
tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719862
tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate
CID 78943314
tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 110006016
tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
CID 107241305
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate (CID 126719396) is tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnc(-n2cc(CCCCO)cn2)s1.
What is the InChIKey of tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate?
The InChIKey is HMRBDXDNZNIKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-16(2,3)23-15(22)18-10-13-9-17-14(24-13)20-11-12(8-19-20)6-4-5-7-21/h8-9,11,21H,4-7,10H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate?
tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate has a molecular weight of 352.46 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[4-(4-hydroxybutyl)pyrazol-1-yl]-1,3-thiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 126719396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).