4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride

C20H25Cl2N3S — CID 44523897

IUPAC4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(C2CCN(CC[C@H](N)Cc3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C20H24ClN3S.ClH/c21-20-6-5-19(25-20)13-18(23)9-12-24-10-7-17(8-11-24)16-3-1-15(14-22)2-4-16;/h1-6,17-18H,7-13,23H2;1H/t18-;/m0./s1
InChIKeyQDIRDMCBECMIRB-FERBBOLQSA-N
MW410.41 g/mol
LogP4.83
Rot. Bonds6

About 4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride

4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride (PubChem CID 44523897) has the molecular formula C20H25Cl2N3S and a molecular weight of 410.41 g/mol. Its IUPAC name is 4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride
PubChem CID44523897
Molecular FormulaC20H25Cl2N3S
Molecular Weight410.41 g/mol
Exact Mass409.11
IUPAC Name4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(C2CCN(CC[C@H](N)Cc3ccc(Cl)s3)CC2)cc1
InChIInChI=1S/C20H24ClN3S.ClH/c21-20-6-5-19(25-20)13-18(23)9-12-24-10-7-17(8-11-24)16-3-1-15(14-22)2-4-16;/h1-6,17-18H,7-13,23H2;1H/t18-;/m0./s1
InChIKeyQDIRDMCBECMIRB-FERBBOLQSA-N
XLogP4.83
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride?
The IUPAC name of 4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride (CID 44523897) is 4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(C2CCN(CC[C@H](N)Cc3ccc(Cl)s3)CC2)cc1.
What is the InChIKey of 4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride?
The InChIKey is QDIRDMCBECMIRB-FERBBOLQSA-N. The full InChI is InChI=1S/C20H24ClN3S.ClH/c21-20-6-5-19(25-20)13-18(23)9-12-24-10-7-17(8-11-24)16-3-1-15(14-22)2-4-16;/h1-6,17-18H,7-13,23H2;1H/t18-;/m0./s1.
What are the key properties of 4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride?
4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride has a molecular weight of 410.41 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3S)-3-amino-4-(5-chlorothiophen-2-yl)butyl]piperidin-4-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 44523897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).