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

C28H35N5OS — CID 156907313

IUPAC5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCNCC3)s2)c1
InChIInChI=1S/C28H35N5OS/c1-19-6-7-23(32-24-16-30-17-24)15-26(19)28(34)31-20(2)21-4-3-5-22(14-21)27-9-8-25(35-27)18-33-12-10-29-11-13-33/h3-9,14-15,20,24,29-30,32H,10-13,16-18H2,1-2H3,(H,31,34)/t20-/m1/s1
InChIKeyWBLZKCOFIDSWKH-HXUWFJFHSA-N
MW489.69 g/mol
LogP4.00
Rot. Bonds8

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

5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide (PubChem CID 156907313) has the molecular formula C28H35N5OS and a molecular weight of 489.69 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide
PubChem CID156907313
Molecular FormulaC28H35N5OS
Molecular Weight489.69 g/mol
Exact Mass489.26
IUPAC Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCNCC3)s2)c1
InChIInChI=1S/C28H35N5OS/c1-19-6-7-23(32-24-16-30-17-24)15-26(19)28(34)31-20(2)21-4-3-5-22(14-21)27-9-8-25(35-27)18-33-12-10-29-11-13-33/h3-9,14-15,20,24,29-30,32H,10-13,16-18H2,1-2H3,(H,31,34)/t20-/m1/s1
InChIKeyWBLZKCOFIDSWKH-HXUWFJFHSA-N
XLogP4.00
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide (CID 156907313) is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCNCC3)s2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide?
The InChIKey is WBLZKCOFIDSWKH-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35N5OS/c1-19-6-7-23(32-24-16-30-17-24)15-26(19)28(34)31-20(2)21-4-3-5-22(14-21)27-9-8-25(35-27)18-33-12-10-29-11-13-33/h3-9,14-15,20,24,29-30,32H,10-13,16-18H2,1-2H3,(H,31,34)/t20-/m1/s1.
What are the key properties of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide?
5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide has a molecular weight of 489.69 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-(piperazin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 156907313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).