1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea

C17H22N4O2S — CID 86817852

IUPAC1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea
SMILESCOc1cnccc1C(C)NC(=O)NC(c1nc(C)cs1)C1CC1
InChIInChI=1S/C17H22N4O2S/c1-10-9-24-16(19-10)15(12-4-5-12)21-17(22)20-11(2)13-6-7-18-8-14(13)23-3/h6-9,11-12,15H,4-5H2,1-3H3,(H2,20,21,22)
InChIKeyKHACCQNSECKREB-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.37
Rot. Bonds6

About 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea

1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea (PubChem CID 86817852) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea.

Molecular Properties

Compound Name1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea
PubChem CID86817852
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea
SMILESCOc1cnccc1C(C)NC(=O)NC(c1nc(C)cs1)C1CC1
InChIInChI=1S/C17H22N4O2S/c1-10-9-24-16(19-10)15(12-4-5-12)21-17(22)20-11(2)13-6-7-18-8-14(13)23-3/h6-9,11-12,15H,4-5H2,1-3H3,(H2,20,21,22)
InChIKeyKHACCQNSECKREB-UHFFFAOYSA-N
XLogP3.37
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea?
The IUPAC name of 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea (CID 86817852) is 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea.
What is the SMILES notation for 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea?
The canonical SMILES for 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea is COc1cnccc1C(C)NC(=O)NC(c1nc(C)cs1)C1CC1.
What is the InChIKey of 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea?
The InChIKey is KHACCQNSECKREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-10-9-24-16(19-10)15(12-4-5-12)21-17(22)20-11(2)13-6-7-18-8-14(13)23-3/h6-9,11-12,15H,4-5H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea?
1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea has a molecular weight of 346.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[1-(3-methoxy-4-pyridinyl)ethyl]urea is sourced from PubChem (CID 86817852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).