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

C15H17ClN8OS — CID 87307398

IUPAC1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea
SMILESCCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccnc(Cl)c3)s2)n1
InChIInChI=1S/C15H17ClN8OS/c1-3-24-22-12(21-23-24)5-7-18-14(25)20-15-19-9(2)13(26-15)10-4-6-17-11(16)8-10/h4,6,8H,3,5,7H2,1-2H3,(H2,18,19,20,25)
InChIKeySBBJYPFESMACGP-UHFFFAOYSA-N
MW392.88 g/mol
LogP2.54
Rot. Bonds6

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

1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea (PubChem CID 87307398) has the molecular formula C15H17ClN8OS and a molecular weight of 392.88 g/mol. Its IUPAC name is 1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea
PubChem CID87307398
Molecular FormulaC15H17ClN8OS
Molecular Weight392.88 g/mol
Exact Mass392.09
IUPAC Name1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea
SMILESCCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccnc(Cl)c3)s2)n1
InChIInChI=1S/C15H17ClN8OS/c1-3-24-22-12(21-23-24)5-7-18-14(25)20-15-19-9(2)13(26-15)10-4-6-17-11(16)8-10/h4,6,8H,3,5,7H2,1-2H3,(H2,18,19,20,25)
InChIKeySBBJYPFESMACGP-UHFFFAOYSA-N
XLogP2.54
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 52.54
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-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-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea (CID 87307398) is 1-[5-(2-chloro-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-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-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea is CCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccnc(Cl)c3)s2)n1.
What is the InChIKey of 1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea?
The InChIKey is SBBJYPFESMACGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN8OS/c1-3-24-22-12(21-23-24)5-7-18-14(25)20-15-19-9(2)13(26-15)10-4-6-17-11(16)8-10/h4,6,8H,3,5,7H2,1-2H3,(H2,18,19,20,25).
What are the key properties of 1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea?
1-[5-(2-chloro-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea has a molecular weight of 392.88 g/mol, XLogP of 2.54, 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-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea is sourced from PubChem (CID 87307398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).