N-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide

C21H27N5O2S — CID 175654804

IUPACN-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide
SMILESCc1csc(Nc2cccc(C(=O)N3CC(C(=O)NCC4CCN(C)C4)C3)c2)n1
InChIInChI=1S/C21H27N5O2S/c1-14-13-29-21(23-14)24-18-5-3-4-16(8-18)20(28)26-11-17(12-26)19(27)22-9-15-6-7-25(2)10-15/h3-5,8,13,15,17H,6-7,9-12H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyWEBWMHRZQPIZSG-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.34
Rot. Bonds6

About N-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide

N-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide (PubChem CID 175654804) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide
PubChem CID175654804
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide
SMILESCc1csc(Nc2cccc(C(=O)N3CC(C(=O)NCC4CCN(C)C4)C3)c2)n1
InChIInChI=1S/C21H27N5O2S/c1-14-13-29-21(23-14)24-18-5-3-4-16(8-18)20(28)26-11-17(12-26)19(27)22-9-15-6-7-25(2)10-15/h3-5,8,13,15,17H,6-7,9-12H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyWEBWMHRZQPIZSG-UHFFFAOYSA-N
XLogP2.34
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide?
The IUPAC name of N-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide (CID 175654804) is N-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide?
The canonical SMILES for N-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide is Cc1csc(Nc2cccc(C(=O)N3CC(C(=O)NCC4CCN(C)C4)C3)c2)n1.
What is the InChIKey of N-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide?
The InChIKey is WEBWMHRZQPIZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-14-13-29-21(23-14)24-18-5-3-4-16(8-18)20(28)26-11-17(12-26)19(27)22-9-15-6-7-25(2)10-15/h3-5,8,13,15,17H,6-7,9-12H2,1-2H3,(H,22,27)(H,23,24).
What are the key properties of N-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide?
N-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrolidin-3-yl)methyl]-1-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]azetidine-3-carboxamide is sourced from PubChem (CID 175654804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).