N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide

C22H25Cl2N5O2S2 — CID 88945477

IUPACN-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C)CC3)sc2-c2ccnc(Cl)n2)c1Cl
InChIInChI=1S/C22H25Cl2N5O2S2/c1-3-13-33(30,31)28-16-6-4-5-15(18(16)23)19-20(17-7-10-25-22(24)26-17)32-21(27-19)14-8-11-29(2)12-9-14/h4-7,10,14,28H,3,8-9,11-13H2,1-2H3
InChIKeyHUFAKEFAPCOPBZ-UHFFFAOYSA-N
MW526.52 g/mol
LogP5.53
Rot. Bonds7

About N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide

N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide (PubChem CID 88945477) has the molecular formula C22H25Cl2N5O2S2 and a molecular weight of 526.52 g/mol. Its IUPAC name is N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
PubChem CID88945477
Molecular FormulaC22H25Cl2N5O2S2
Molecular Weight526.52 g/mol
Exact Mass525.08
IUPAC NameN-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C)CC3)sc2-c2ccnc(Cl)n2)c1Cl
InChIInChI=1S/C22H25Cl2N5O2S2/c1-3-13-33(30,31)28-16-6-4-5-15(18(16)23)19-20(17-7-10-25-22(24)26-17)32-21(27-19)14-8-11-29(2)12-9-14/h4-7,10,14,28H,3,8-9,11-13H2,1-2H3
InChIKeyHUFAKEFAPCOPBZ-UHFFFAOYSA-N
XLogP5.53
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide (CID 88945477) is N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C)CC3)sc2-c2ccnc(Cl)n2)c1Cl.
What is the InChIKey of N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide?
The InChIKey is HUFAKEFAPCOPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O2S2/c1-3-13-33(30,31)28-16-6-4-5-15(18(16)23)19-20(17-7-10-25-22(24)26-17)32-21(27-19)14-8-11-29(2)12-9-14/h4-7,10,14,28H,3,8-9,11-13H2,1-2H3.
What are the key properties of N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide?
N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide has a molecular weight of 526.52 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 88945477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).