1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea

C16H19ClN8OS — CID 11315753

IUPAC1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea
SMILESCCn1nnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(Cl)c3)s2)n1
InChIInChI=1S/C16H19ClN8OS/c1-4-25-23-13(22-24-25)5-6-18-15(26)21-16-20-10(3)14(27-16)11-7-9(2)19-12(17)8-11/h7-8H,4-6H2,1-3H3,(H2,18,20,21,26)
InChIKeyJWASGIHSJMZGJT-UHFFFAOYSA-N
MW406.90 g/mol
LogP2.85
Rot. Bonds6

About 1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea

1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea (PubChem CID 11315753) has the molecular formula C16H19ClN8OS and a molecular weight of 406.90 g/mol. Its IUPAC name is 1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea
PubChem CID11315753
Molecular FormulaC16H19ClN8OS
Molecular Weight406.90 g/mol
Exact Mass406.11
IUPAC Name1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea
SMILESCCn1nnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(Cl)c3)s2)n1
InChIInChI=1S/C16H19ClN8OS/c1-4-25-23-13(22-24-25)5-6-18-15(26)21-16-20-10(3)14(27-16)11-7-9(2)19-12(17)8-11/h7-8H,4-6H2,1-3H3,(H2,18,20,21,26)
InChIKeyJWASGIHSJMZGJT-UHFFFAOYSA-N
XLogP2.85
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea?
The IUPAC name of 1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea (CID 11315753) is 1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea is CCn1nnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(Cl)c3)s2)n1.
What is the InChIKey of 1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea?
The InChIKey is JWASGIHSJMZGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN8OS/c1-4-25-23-13(22-24-25)5-6-18-15(26)21-16-20-10(3)14(27-16)11-7-9(2)19-12(17)8-11/h7-8H,4-6H2,1-3H3,(H2,18,20,21,26).
What are the key properties of 1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea?
1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea has a molecular weight of 406.90 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-6-methyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea is sourced from PubChem (CID 11315753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).