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

C23H29ClN4O3S — CID 118550169

IUPACN-[5-chloro-2-methyl-3-[[4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)[C@@H]4CCCOC4)CC3)c2C)s1
InChIInChI=1S/C23H29ClN4O3S/c1-15-18(10-19(24)11-20(15)26-22(29)21-12-25-16(2)32-21)13-27-5-7-28(8-6-27)23(30)17-4-3-9-31-14-17/h10-12,17H,3-9,13-14H2,1-2H3,(H,26,29)/t17-/m1/s1
InChIKeyXOFQQLIGNSLRCV-QGZVFWFLSA-N
MW477.03 g/mol
LogP3.74
Rot. Bonds5

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

N-[5-chloro-2-methyl-3-[[4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 118550169) has the molecular formula C23H29ClN4O3S and a molecular weight of 477.03 g/mol. Its IUPAC name is N-[5-chloro-2-methyl-3-[[4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-methyl-3-[[4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID118550169
Molecular FormulaC23H29ClN4O3S
Molecular Weight477.03 g/mol
Exact Mass476.16
IUPAC NameN-[5-chloro-2-methyl-3-[[4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)[C@@H]4CCCOC4)CC3)c2C)s1
InChIInChI=1S/C23H29ClN4O3S/c1-15-18(10-19(24)11-20(15)26-22(29)21-12-25-16(2)32-21)13-27-5-7-28(8-6-27)23(30)17-4-3-9-31-14-17/h10-12,17H,3-9,13-14H2,1-2H3,(H,26,29)/t17-/m1/s1
InChIKeyXOFQQLIGNSLRCV-QGZVFWFLSA-N
XLogP3.74
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 86288040
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 118550170
tert-butyl (2S)-4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 118550210
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
N-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 118550218
N-[5-chloro-2-methyl-3-[[3-methyl-4-(oxane-2-carbonyl)piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 126744664
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 126744688
N-[5-chloro-2-methyl-3-[[3-methyl-4-(oxane-3-carbonyl)piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 126744692
N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 126744726
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 126744735
Tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 126744738
N-[5-chloro-2-methyl-3-(piperazin-1-ylmethyl)phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 137383850

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-methyl-3-[[4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-2-methyl-3-[[4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide (CID 118550169) is N-[5-chloro-2-methyl-3-[[4-[(3R)-oxane-3-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-[[4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-2-methyl-3-[[4-[(3R)-oxane-3-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]4CCCOC4)CC3)c2C)s1.
What is the InChIKey of N-[5-chloro-2-methyl-3-[[4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is XOFQQLIGNSLRCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29ClN4O3S/c1-15-18(10-19(24)11-20(15)26-22(29)21-12-25-16(2)32-21)13-27-5-7-28(8-6-27)23(30)17-4-3-9-31-14-17/h10-12,17H,3-9,13-14H2,1-2H3,(H,26,29)/t17-/m1/s1.
What are the key properties of N-[5-chloro-2-methyl-3-[[4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[5-chloro-2-methyl-3-[[4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 477.03 g/mol, XLogP of 3.74, 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-[[4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118550169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).