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

C20H23ClN4O2S — CID 146347069

IUPAC1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea
SMILESO=C(Nc1csc(-c2ccc(C3=CCOCC3)c(Cl)c2)n1)NC1CCCNC1
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)
InChIKeyOXLXPOBFMVXXDB-UHFFFAOYSA-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-piperidin-3-ylurea

1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea (PubChem CID 146347069) 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-piperidin-3-ylurea.

Molecular Properties

Compound Name1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea
PubChem CID146347069
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-piperidin-3-ylurea
SMILESO=C(Nc1csc(-c2ccc(C3=CCOCC3)c(Cl)c2)n1)NC1CCCNC1
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)
InChIKeyOXLXPOBFMVXXDB-UHFFFAOYSA-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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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-piperidin-3-ylurea?
The IUPAC name of 1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea (CID 146347069) is 1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea.
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-piperidin-3-ylurea?
The canonical SMILES for 1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea is O=C(Nc1csc(-c2ccc(C3=CCOCC3)c(Cl)c2)n1)NC1CCCNC1.
What is the InChIKey of 1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea?
The InChIKey is OXLXPOBFMVXXDB-UHFFFAOYSA-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).
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-piperidin-3-ylurea?
1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea 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-piperidin-3-ylurea is sourced from PubChem (CID 146347069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).