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

C21H28N4O2S — CID 146347117

IUPAC1-[2-[3-methyl-4-(oxan-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
SMILESCc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)cs2)ccc1C1CCCOC1
InChIInChI=1S/C21H28N4O2S/c1-14-10-15(6-7-18(14)16-4-3-9-27-12-16)20-24-19(13-28-20)25-21(26)23-17-5-2-8-22-11-17/h6-7,10,13,16-17,22H,2-5,8-9,11-12H2,1H3,(H2,23,25,26)/t16?,17-/m0/s1
InChIKeyPQBUSXPCKGRDLK-DJNXLDHESA-N
MW400.55 g/mol
LogP3.89
Rot. Bonds4

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

1-[2-[3-methyl-4-(oxan-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea (PubChem CID 146347117) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[2-[3-methyl-4-(oxan-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-[3-methyl-4-(oxan-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
PubChem CID146347117
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-[2-[3-methyl-4-(oxan-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
SMILESCc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)cs2)ccc1C1CCCOC1
InChIInChI=1S/C21H28N4O2S/c1-14-10-15(6-7-18(14)16-4-3-9-27-12-16)20-24-19(13-28-20)25-21(26)23-17-5-2-8-22-11-17/h6-7,10,13,16-17,22H,2-5,8-9,11-12H2,1H3,(H2,23,25,26)/t16?,17-/m0/s1
InChIKeyPQBUSXPCKGRDLK-DJNXLDHESA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[3-methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
CID 146347027
1-[2-[3-Methyl-4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea
CID 146347028
1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
CID 146347068
1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea
CID 146347069
1-[2-[3-Methyl-4-(oxan-3-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea
CID 146347120
1-[2-[4-(3,4-dihydro-2H-pyran-5-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
CID 146365947
1-[2-[4-(3-methyloxetan-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
CID 146366177
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 146366264
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
CID 146366270
1-[2-[4-(2,5-Dihydrofuran-3-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea
CID 146366370
1-[2-[4-(2,5-dihydrofuran-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
CID 146366372
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
CID 146366374

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methyl-4-(oxan-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The IUPAC name of 1-[2-[3-methyl-4-(oxan-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea (CID 146347117) is 1-[2-[3-methyl-4-(oxan-3-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-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The canonical SMILES for 1-[2-[3-methyl-4-(oxan-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea is Cc1cc(-c2nc(NC(=O)N[C@H]3CCCNC3)cs2)ccc1C1CCCOC1.
What is the InChIKey of 1-[2-[3-methyl-4-(oxan-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The InChIKey is PQBUSXPCKGRDLK-DJNXLDHESA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-14-10-15(6-7-18(14)16-4-3-9-27-12-16)20-24-19(13-28-20)25-21(26)23-17-5-2-8-22-11-17/h6-7,10,13,16-17,22H,2-5,8-9,11-12H2,1H3,(H2,23,25,26)/t16?,17-/m0/s1.
What are the key properties of 1-[2-[3-methyl-4-(oxan-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
1-[2-[3-methyl-4-(oxan-3-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-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea is sourced from PubChem (CID 146347117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).