N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide

C18H23ClN4OS — CID 126744726

IUPACN-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCNC(C)C3)c2C)s1
InChIInChI=1S/C18H23ClN4OS/c1-11-9-23(5-4-20-11)10-14-6-15(19)7-16(12(14)2)22-18(24)17-8-21-13(3)25-17/h6-8,11,20H,4-5,9-10H2,1-3H3,(H,22,24)
InChIKeyOZSCORFOBMVEBO-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.46
Rot. Bonds4

About N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide

N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 126744726) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID126744726
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC NameN-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCNC(C)C3)c2C)s1
InChIInChI=1S/C18H23ClN4OS/c1-11-9-23(5-4-20-11)10-14-6-15(19)7-16(12(14)2)22-18(24)17-8-21-13(3)25-17/h6-8,11,20H,4-5,9-10H2,1-3H3,(H,22,24)
InChIKeyOZSCORFOBMVEBO-UHFFFAOYSA-N
XLogP3.46
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide (CID 126744726) is N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCNC(C)C3)c2C)s1.
What is the InChIKey of N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is OZSCORFOBMVEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-11-9-23(5-4-20-11)10-14-6-15(19)7-16(12(14)2)22-18(24)17-8-21-13(3)25-17/h6-8,11,20H,4-5,9-10H2,1-3H3,(H,22,24).
What are the key properties of N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 378.93 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-methyl-3-[(3-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126744726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).