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

C18H29N5O2S — CID 142744437

IUPAC[2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate
SMILESCN(C)CCCCc1cnn(-c2ncc(COC(=O)NC(C)(C)C)s2)c1
InChIInChI=1S/C18H29N5O2S/c1-18(2,3)21-17(24)25-13-15-11-19-16(26-15)23-12-14(10-20-23)8-6-7-9-22(4)5/h10-12H,6-9,13H2,1-5H3,(H,21,24)
InChIKeyDLLPNNYAEKYTPC-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.24
Rot. Bonds8

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

[2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate (PubChem CID 142744437) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is [2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate
PubChem CID142744437
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Name[2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate
SMILESCN(C)CCCCc1cnn(-c2ncc(COC(=O)NC(C)(C)C)s2)c1
InChIInChI=1S/C18H29N5O2S/c1-18(2,3)21-17(24)25-13-15-11-19-16(26-15)23-12-14(10-20-23)8-6-7-9-22(4)5/h10-12H,6-9,13H2,1-5H3,(H,21,24)
InChIKeyDLLPNNYAEKYTPC-UHFFFAOYSA-N
XLogP3.24
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate (CID 142744437) is [2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate is CN(C)CCCCc1cnn(-c2ncc(COC(=O)NC(C)(C)C)s2)c1.
What is the InChIKey of [2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate?
The InChIKey is DLLPNNYAEKYTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-18(2,3)21-17(24)25-13-15-11-19-16(26-15)23-12-14(10-20-23)8-6-7-9-22(4)5/h10-12H,6-9,13H2,1-5H3,(H,21,24).
What are the key properties of [2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate?
[2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate has a molecular weight of 379.53 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(dimethylamino)butyl]pyrazol-1-yl]-1,3-thiazol-5-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 142744437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).