N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide

C24H31ClN4O3S — CID 118550214

IUPACN-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)[C@@H]4CCCCO4)[C@@H](C)C3)c2C)s1
InChIInChI=1S/C24H31ClN4O3S/c1-15-13-28(7-8-29(15)24(31)21-6-4-5-9-32-21)14-18-10-19(25)11-20(16(18)2)27-23(30)22-12-26-17(3)33-22/h10-12,15,21H,4-9,13-14H2,1-3H3,(H,27,30)/t15-,21-/m0/s1
InChIKeyKGEBYJITDCJHHF-BTYIYWSLSA-N
MW491.06 g/mol
LogP4.27
Rot. Bonds5

About N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide

N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 118550214) has the molecular formula C24H31ClN4O3S and a molecular weight of 491.06 g/mol. Its IUPAC name is N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID118550214
Molecular FormulaC24H31ClN4O3S
Molecular Weight491.06 g/mol
Exact Mass490.18
IUPAC NameN-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)[C@@H]4CCCCO4)[C@@H](C)C3)c2C)s1
InChIInChI=1S/C24H31ClN4O3S/c1-15-13-28(7-8-29(15)24(31)21-6-4-5-9-32-21)14-18-10-19(25)11-20(16(18)2)27-23(30)22-12-26-17(3)33-22/h10-12,15,21H,4-9,13-14H2,1-3H3,(H,27,30)/t15-,21-/m0/s1
InChIKeyKGEBYJITDCJHHF-BTYIYWSLSA-N
XLogP4.27
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.06
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide (CID 118550214) is N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)[C@@H]4CCCCO4)[C@@H](C)C3)c2C)s1.
What is the InChIKey of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KGEBYJITDCJHHF-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H31ClN4O3S/c1-15-13-28(7-8-29(15)24(31)21-6-4-5-9-32-21)14-18-10-19(25)11-20(16(18)2)27-23(30)22-12-26-17(3)33-22/h10-12,15,21H,4-9,13-14H2,1-3H3,(H,27,30)/t15-,21-/m0/s1.
What are the key properties of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 491.06 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118550214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).