1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea

C21H28N4O2S — CID 146347027

IUPAC1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
SMILESCc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)cs2)ccc1C1CCOCC1
InChIInChI=1S/C21H28N4O2S/c1-14-11-16(4-5-18(14)15-6-9-27-10-7-15)20-24-19(13-28-20)25-21(26)23-17-3-2-8-22-12-17/h4-5,11,13,15,17,22H,2-3,6-10,12H2,1H3,(H2,23,25,26)/t17-/m0/s1
InChIKeyJDZBXVJPECUHJX-KRWDZBQOSA-N
MW400.55 g/mol
LogP3.89
Rot. Bonds4

About 1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea

1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea (PubChem CID 146347027) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
PubChem CID146347027
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
SMILESCc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)cs2)ccc1C1CCOCC1
InChIInChI=1S/C21H28N4O2S/c1-14-11-16(4-5-18(14)15-6-9-27-10-7-15)20-24-19(13-28-20)25-21(26)23-17-3-2-8-22-12-17/h4-5,11,13,15,17,22H,2-3,6-10,12H2,1H3,(H2,23,25,26)/t17-/m0/s1
InChIKeyJDZBXVJPECUHJX-KRWDZBQOSA-N
XLogP3.89
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The IUPAC name of 1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea (CID 146347027) is 1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea.
What is the SMILES notation for 1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The canonical SMILES for 1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea is Cc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)cs2)ccc1C1CCOCC1.
What is the InChIKey of 1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The InChIKey is JDZBXVJPECUHJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-14-11-16(4-5-18(14)15-6-9-27-10-7-15)20-24-19(13-28-20)25-21(26)23-17-3-2-8-22-12-17/h4-5,11,13,15,17,22H,2-3,6-10,12H2,1H3,(H2,23,25,26)/t17-/m0/s1.
What are the key properties of 1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea has a molecular weight of 400.55 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea is sourced from PubChem (CID 146347027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).