1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea

C20H23ClN4O2S — CID 146347068

IUPAC1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
SMILESO=C(Nc1csc(-c2ccc(C3=CCOCC3)c(Cl)c2)n1)N[C@H]1CCCNC1
InChIInChI=1S/C20H23ClN4O2S/c21-17-10-14(3-4-16(17)13-5-8-27-9-6-13)19-24-18(12-28-19)25-20(26)23-15-2-1-7-22-11-15/h3-5,10,12,15,22H,1-2,6-9,11H2,(H2,23,25,26)/t15-/m0/s1
InChIKeyOXLXPOBFMVXXDB-HNNXBMFYSA-N
MW418.95 g/mol
LogP4.14
Rot. Bonds4

About 1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea

1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea (PubChem CID 146347068) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
PubChem CID146347068
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
SMILESO=C(Nc1csc(-c2ccc(C3=CCOCC3)c(Cl)c2)n1)N[C@H]1CCCNC1
InChIInChI=1S/C20H23ClN4O2S/c21-17-10-14(3-4-16(17)13-5-8-27-9-6-13)19-24-18(12-28-19)25-20(26)23-15-2-1-7-22-11-15/h3-5,10,12,15,22H,1-2,6-9,11H2,(H2,23,25,26)/t15-/m0/s1
InChIKeyOXLXPOBFMVXXDB-HNNXBMFYSA-N
XLogP4.14
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
(3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid
CID 146347039
(3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid
CID 146347041
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-[(3S)-piperidin-3-yl]urea
CID 146347117
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
tert-butyl (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
CID 146366346

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The IUPAC name of 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) is 1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea.
What is the SMILES notation for 1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The canonical SMILES for 1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea is O=C(Nc1csc(-c2ccc(C3=CCOCC3)c(Cl)c2)n1)N[C@H]1CCCNC1.
What is the InChIKey of 1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
The InChIKey is OXLXPOBFMVXXDB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c21-17-10-14(3-4-16(17)13-5-8-27-9-6-13)19-24-18(12-28-19)25-20(26)23-15-2-1-7-22-11-15/h3-5,10,12,15,22H,1-2,6-9,11H2,(H2,23,25,26)/t15-/m0/s1.
What are the key properties of 1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea?
1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea has a molecular weight of 418.95 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea is sourced from PubChem (CID 146347068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).