(1S,2S)-2-(4-Bromo-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide

C22H23BrN2OS2 — CID 44391533

IUPACtrans-(1S,2S)-2-[(4-bromophenyl)methylamino]-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclopentane-1-carboxamide
SMILESC1C[C@@H]([C@H](C1)NCC2=CC=C(C=C2)Br)C(=O)NCC3=CC=C(S3)C4=CC=CS4
InChIInChI=1S/C22H23BrN2OS2/c23-16-8-6-15(7-9-16)13-24-19-4-1-3-18(19)22(26)25-14-17-10-11-21(28-17)20-5-2-12-27-20/h2,5-12,18-19,24H,1,3-4,13-14H2,(H,25,26)/t18-,19-/m0/s1
InChIKeyLAWHNHMVZPTZJX-OALUTQOASA-N
MW475.50 g/mol
LogP5.30
Rot. Bonds7

About (1S,2S)-2-(4-Bromo-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide

(1S,2S)-2-(4-Bromo-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide (PubChem CID 44391533) has the molecular formula C22H23BrN2OS2 and a molecular weight of 475.50 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(4-bromophenyl)methylamino]-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S)-2-(4-Bromo-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide
PubChem CID44391533
Molecular FormulaC22H23BrN2OS2
Molecular Weight475.50 g/mol
Exact Mass474.04
IUPAC Nametrans-(1S,2S)-2-[(4-bromophenyl)methylamino]-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclopentane-1-carboxamide
SMILESC1C[C@@H]([C@H](C1)NCC2=CC=C(C=C2)Br)C(=O)NCC3=CC=C(S3)C4=CC=CS4
InChIInChI=1S/C22H23BrN2OS2/c23-16-8-6-15(7-9-16)13-24-19-4-1-3-18(19)22(26)25-14-17-10-11-21(28-17)20-5-2-12-27-20/h2,5-12,18-19,24H,1,3-4,13-14H2,(H,25,26)/t18-,19-/m0/s1
InChIKeyLAWHNHMVZPTZJX-OALUTQOASA-N
XLogP5.30
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity515

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-2-[[4-(2-methylphenyl)phenyl]methylamino]-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclopentane-1-carboxamide
CID 44391631
(1S,2S)-2-(4-Fluoro-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide
CID 44391524
(1S,2S)-2-(3-Trifluoromethyl-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide
CID 44391528
(1S,2S)-2-[(Biphenyl-4-ylmethyl)-amino]-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide
CID 44391618
Acetamide, N-(2-(4-bromophenyl)-1-(2-thienyl)ethyl)-
CID 3062013
trans-(1S,2S)-2-[[(E)-3-(2-methylsulfonylphenyl)prop-2-enyl]amino]-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclopentane-1-carboxamide
CID 44391552
(1S,2S)-2-[3-(2-Methanesulfonyl-phenyl)-propylamino]-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide
CID 44391562
2-(4-bromophenyl)-N-(2-(thiophen-3-yl)benzyl)acetamide
CID 71809957
2-(4-bromophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442459
2-(4-bromophenyl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442461
2-(4-bromophenyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 45768412
3-acetamido-N-[(5-bromo-2-fluorophenyl)methyl]-3-thiophen-2-ylpropanamide
CID 55594921

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(4-Bromo-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide?
The IUPAC name of (1S,2S)-2-(4-Bromo-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide (CID 44391533) is trans-(1S,2S)-2-[(4-bromophenyl)methylamino]-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S)-2-(4-Bromo-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide?
The canonical SMILES for (1S,2S)-2-(4-Bromo-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide is C1C[C@@H]([C@H](C1)NCC2=CC=C(C=C2)Br)C(=O)NCC3=CC=C(S3)C4=CC=CS4.
What is the InChIKey of (1S,2S)-2-(4-Bromo-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide?
The InChIKey is LAWHNHMVZPTZJX-OALUTQOASA-N. The full InChI is InChI=1S/C22H23BrN2OS2/c23-16-8-6-15(7-9-16)13-24-19-4-1-3-18(19)22(26)25-14-17-10-11-21(28-17)20-5-2-12-27-20/h2,5-12,18-19,24H,1,3-4,13-14H2,(H,25,26)/t18-,19-/m0/s1.
What are the key properties of (1S,2S)-2-(4-Bromo-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide?
(1S,2S)-2-(4-Bromo-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide has a molecular weight of 475.50 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(4-Bromo-benzylamino)-cyclopentanecarboxylic acid ([2,2'''']bithiophenyl-5-ylmethyl)-amide is sourced from PubChem (CID 44391533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).