(3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one

C25H26ClN5OS — CID 91543478

IUPAC(3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2nccc3[nH]ccc23)CCN1Cc1ccc(-c2ccc(Cl)s2)cn1
InChIInChI=1S/C25H26ClN5OS/c1-2-3-22-25(32)31(16-21-19-8-10-27-20(19)9-11-28-21)13-12-30(22)15-18-5-4-17(14-29-18)23-6-7-24(26)33-23/h4-11,14,22,27H,2-3,12-13,15-16H2,1H3/t22-/m0/s1
InChIKeyQKDYKCQTMJWVJP-QFIPXVFZSA-N
MW480.04 g/mol
LogP5.35
Rot. Bonds7

About (3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one

(3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one (PubChem CID 91543478) has the molecular formula C25H26ClN5OS and a molecular weight of 480.04 g/mol. Its IUPAC name is (3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one
PubChem CID91543478
Molecular FormulaC25H26ClN5OS
Molecular Weight480.04 g/mol
Exact Mass479.15
IUPAC Name(3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2nccc3[nH]ccc23)CCN1Cc1ccc(-c2ccc(Cl)s2)cn1
InChIInChI=1S/C25H26ClN5OS/c1-2-3-22-25(32)31(16-21-19-8-10-27-20(19)9-11-28-21)13-12-30(22)15-18-5-4-17(14-29-18)23-6-7-24(26)33-23/h4-11,14,22,27H,2-3,12-13,15-16H2,1H3/t22-/m0/s1
InChIKeyQKDYKCQTMJWVJP-QFIPXVFZSA-N
XLogP5.35
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.04
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one with MolForge

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Related Compounds

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one
CID 68897169
4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-3-propylpiperazin-2-one
CID 67014916
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)-1H-pyrazol-5-yl]methyl]-3-(methoxymethyl)piperazin-2-one
CID 87236594
4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
CID 174452095
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethylpiperazin-2-one
CID 54489009
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)
CID 160694793
7-[[(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)-2-oxopiperazin-1-yl]methyl]-2H-isoquinolin-1-one
CID 67014234
(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-(methoxymethyl)piperazin-2-one
CID 54333733
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-propylpiperazin-2-one
CID 69027239
3-(1H-indol-4-ylmethylamino)-1-[(2-methylpyrimidin-4-yl)methyl]piperidin-2-one
CID 154800759
(3R)-3-[5-(5-chlorothiophen-2-yl)-1H-imidazol-2-yl]-4-(2,2-dimethylpropyl)morpholine
CID 75367151
(3S)-4-[(6-chloropyridazin-3-yl)methyl]-3-ethylpiperazin-2-one
CID 129395126

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one?
The IUPAC name of (3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one (CID 91543478) is (3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one?
The canonical SMILES for (3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one is CCC[C@H]1C(=O)N(Cc2nccc3[nH]ccc23)CCN1Cc1ccc(-c2ccc(Cl)s2)cn1.
What is the InChIKey of (3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one?
The InChIKey is QKDYKCQTMJWVJP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26ClN5OS/c1-2-3-22-25(32)31(16-21-19-8-10-27-20(19)9-11-28-21)13-12-30(22)15-18-5-4-17(14-29-18)23-6-7-24(26)33-23/h4-11,14,22,27H,2-3,12-13,15-16H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one?
(3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one has a molecular weight of 480.04 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-4-ylmethyl)piperazin-2-one is sourced from PubChem (CID 91543478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).