5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide

C24H27N3OS — CID 156907318

IUPAC5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide
SMILESCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)s1
InChIInChI=1S/C24H27N3OS/c1-15-7-9-20(27-21-13-25-14-21)12-22(15)24(28)26-17(3)18-5-4-6-19(11-18)23-10-8-16(2)29-23/h4-12,17,21,25,27H,13-14H2,1-3H3,(H,26,28)/t17-/m1/s1
InChIKeyQBIWXGCBGBHXON-QGZVFWFLSA-N
MW405.57 g/mol
LogP4.91
Rot. Bonds6

About 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide

5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide (PubChem CID 156907318) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide
PubChem CID156907318
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide
SMILESCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)s1
InChIInChI=1S/C24H27N3OS/c1-15-7-9-20(27-21-13-25-14-21)12-22(15)24(28)26-17(3)18-5-4-6-19(11-18)23-10-8-16(2)29-23/h4-12,17,21,25,27H,13-14H2,1-3H3,(H,26,28)/t17-/m1/s1
InChIKeyQBIWXGCBGBHXON-QGZVFWFLSA-N
XLogP4.91
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide (CID 156907318) is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide is Cc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)s1.
What is the InChIKey of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide?
The InChIKey is QBIWXGCBGBHXON-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-15-7-9-20(27-21-13-25-14-21)12-22(15)24(28)26-17(3)18-5-4-6-19(11-18)23-10-8-16(2)29-23/h4-12,17,21,25,27H,13-14H2,1-3H3,(H,26,28)/t17-/m1/s1.
What are the key properties of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide?
5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide has a molecular weight of 405.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-(5-methylthiophen-2-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 156907318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).