[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone

C16H18N6OS — CID 166244792

IUPAC[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1nc(-c2c[nH]c(C(=O)N3CCC(Cn4ccnn4)C3)c2)cs1
InChIInChI=1S/C16H18N6OS/c1-11-19-15(10-24-11)13-6-14(17-7-13)16(23)21-4-2-12(8-21)9-22-5-3-18-20-22/h3,5-7,10,12,17H,2,4,8-9H2,1H3
InChIKeyITNNDWIFBUGAJT-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.20
Rot. Bonds4

About [4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 166244792) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is [4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID166244792
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1nc(-c2c[nH]c(C(=O)N3CCC(Cn4ccnn4)C3)c2)cs1
InChIInChI=1S/C16H18N6OS/c1-11-19-15(10-24-11)13-6-14(17-7-13)16(23)21-4-2-12(8-21)9-22-5-3-18-20-22/h3,5-7,10,12,17H,2,4,8-9H2,1H3
InChIKeyITNNDWIFBUGAJT-UHFFFAOYSA-N
XLogP2.20
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 166244792) is [4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone is Cc1nc(-c2c[nH]c(C(=O)N3CCC(Cn4ccnn4)C3)c2)cs1.
What is the InChIKey of [4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ITNNDWIFBUGAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-11-19-15(10-24-11)13-6-14(17-7-13)16(23)21-4-2-12(8-21)9-22-5-3-18-20-22/h3,5-7,10,12,17H,2,4,8-9H2,1H3.
What are the key properties of [4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 342.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166244792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).