1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea

C16H20N6OS — CID 71923805

IUPAC1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
SMILESCc1cnc(C(C)(C)NC(=O)NCCNc2ncccc2C#N)s1
InChIInChI=1S/C16H20N6OS/c1-11-10-21-14(24-11)16(2,3)22-15(23)20-8-7-19-13-12(9-17)5-4-6-18-13/h4-6,10H,7-8H2,1-3H3,(H,18,19)(H2,20,22,23)
InChIKeyRAHWZDBAGDBBTD-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.36
Rot. Bonds6

About 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea

1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea (PubChem CID 71923805) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
PubChem CID71923805
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
SMILESCc1cnc(C(C)(C)NC(=O)NCCNc2ncccc2C#N)s1
InChIInChI=1S/C16H20N6OS/c1-11-10-21-14(24-11)16(2,3)22-15(23)20-8-7-19-13-12(9-17)5-4-6-18-13/h4-6,10H,7-8H2,1-3H3,(H,18,19)(H2,20,22,23)
InChIKeyRAHWZDBAGDBBTD-UHFFFAOYSA-N
XLogP2.36
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
The IUPAC name of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea (CID 71923805) is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea is Cc1cnc(C(C)(C)NC(=O)NCCNc2ncccc2C#N)s1.
What is the InChIKey of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
The InChIKey is RAHWZDBAGDBBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-11-10-21-14(24-11)16(2,3)22-15(23)20-8-7-19-13-12(9-17)5-4-6-18-13/h4-6,10H,7-8H2,1-3H3,(H,18,19)(H2,20,22,23).
What are the key properties of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea?
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea has a molecular weight of 344.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea is sourced from PubChem (CID 71923805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).