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

C29H36N4OS — CID 156907325

IUPAC5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CC[C@@H](C)C3)s2)c1
InChIInChI=1S/C29H36N4OS/c1-19-11-12-33(17-19)18-26-9-10-28(35-26)23-6-4-5-22(13-23)21(3)31-29(34)27-14-24(8-7-20(27)2)32-25-15-30-16-25/h4-10,13-14,19,21,25,30,32H,11-12,15-18H2,1-3H3,(H,31,34)/t19-,21-/m1/s1
InChIKeyCTJDSJGCDMNHRC-TZIWHRDSSA-N
MW488.70 g/mol
LogP5.44
Rot. Bonds8

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

5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide (PubChem CID 156907325) has the molecular formula C29H36N4OS and a molecular weight of 488.70 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
PubChem CID156907325
Molecular FormulaC29H36N4OS
Molecular Weight488.70 g/mol
Exact Mass488.26
IUPAC Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CC[C@@H](C)C3)s2)c1
InChIInChI=1S/C29H36N4OS/c1-19-11-12-33(17-19)18-26-9-10-28(35-26)23-6-4-5-22(13-23)21(3)31-29(34)27-14-24(8-7-20(27)2)32-25-15-30-16-25/h4-10,13-14,19,21,25,30,32H,11-12,15-18H2,1-3H3,(H,31,34)/t19-,21-/m1/s1
InChIKeyCTJDSJGCDMNHRC-TZIWHRDSSA-N
XLogP5.44
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide (CID 156907325) is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CC[C@@H](C)C3)s2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The InChIKey is CTJDSJGCDMNHRC-TZIWHRDSSA-N. The full InChI is InChI=1S/C29H36N4OS/c1-19-11-12-33(17-19)18-26-9-10-28(35-26)23-6-4-5-22(13-23)21(3)31-29(34)27-14-24(8-7-20(27)2)32-25-15-30-16-25/h4-10,13-14,19,21,25,30,32H,11-12,15-18H2,1-3H3,(H,31,34)/t19-,21-/m1/s1.
What are the key properties of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide has a molecular weight of 488.70 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 156907325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).