[3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate

C19H27N5O4S — CID 164879470

IUPAC[3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate
SMILESCOCc1cc(C(=O)Nc2ncc(C3CC(COC(=O)NC(C)C)C3)s2)n(C)n1
InChIInChI=1S/C19H27N5O4S/c1-11(2)21-19(26)28-9-12-5-13(6-12)16-8-20-18(29-16)22-17(25)15-7-14(10-27-4)23-24(15)3/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,21,26)(H,20,22,25)
InChIKeyTZGCEJCOUWCYDL-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.90
Rot. Bonds8

About [3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate

[3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate (PubChem CID 164879470) has the molecular formula C19H27N5O4S and a molecular weight of 421.52 g/mol. Its IUPAC name is [3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate
PubChem CID164879470
Molecular FormulaC19H27N5O4S
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC Name[3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate
SMILESCOCc1cc(C(=O)Nc2ncc(C3CC(COC(=O)NC(C)C)C3)s2)n(C)n1
InChIInChI=1S/C19H27N5O4S/c1-11(2)21-19(26)28-9-12-5-13(6-12)16-8-20-18(29-16)22-17(25)15-7-14(10-27-4)23-24(15)3/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,21,26)(H,20,22,25)
InChIKeyTZGCEJCOUWCYDL-UHFFFAOYSA-N
XLogP2.90
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate (CID 164879470) is [3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate is COCc1cc(C(=O)Nc2ncc(C3CC(COC(=O)NC(C)C)C3)s2)n(C)n1.
What is the InChIKey of [3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate?
The InChIKey is TZGCEJCOUWCYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S/c1-11(2)21-19(26)28-9-12-5-13(6-12)16-8-20-18(29-16)22-17(25)15-7-14(10-27-4)23-24(15)3/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,21,26)(H,20,22,25).
What are the key properties of [3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate?
[3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate has a molecular weight of 421.52 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1,3-thiazol-5-yl]cyclobutyl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 164879470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).