[4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone

C23H25ClN6OS — CID 58523633

IUPAC[4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cc(-c2cnc3c(n2)N(Cc2cccnc2Cl)CCCC3)cs1)N1CCNCC1
InChIInChI=1S/C23H25ClN6OS/c24-21-16(4-3-6-26-21)14-30-9-2-1-5-18-22(30)28-19(13-27-18)17-12-20(32-15-17)23(31)29-10-7-25-8-11-29/h3-4,6,12-13,15,25H,1-2,5,7-11,14H2
InChIKeyZYKAAXAZBTYFKY-UHFFFAOYSA-N
MW469.01 g/mol
LogP3.64
Rot. Bonds4

About [4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone

[4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone (PubChem CID 58523633) has the molecular formula C23H25ClN6OS and a molecular weight of 469.01 g/mol. Its IUPAC name is [4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone
PubChem CID58523633
Molecular FormulaC23H25ClN6OS
Molecular Weight469.01 g/mol
Exact Mass468.15
IUPAC Name[4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cc(-c2cnc3c(n2)N(Cc2cccnc2Cl)CCCC3)cs1)N1CCNCC1
InChIInChI=1S/C23H25ClN6OS/c24-21-16(4-3-6-26-21)14-30-9-2-1-5-18-22(30)28-19(13-27-18)17-12-20(32-15-17)23(31)29-10-7-25-8-11-29/h3-4,6,12-13,15,25H,1-2,5,7-11,14H2
InChIKeyZYKAAXAZBTYFKY-UHFFFAOYSA-N
XLogP3.64
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone with MolForge

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Related Compounds

1-[(2-chloro-3-pyridinyl)methyl]piperazine
CID 62471076
1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane
CID 62471077
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119416065
2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114395520
5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-2-piperazin-1-yl-1,3-thiazole
CID 58523881
piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone
CID 82510958
piperidin-1-yl-(4-thiophen-2-ylthiophen-2-yl)methanone
CID 71690080
ethane;piperazin-1-yl(thiophen-2-yl)methanone
CID 142187928
(4-phenylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 68701618
5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-(4-methylthiophen-2-yl)methanone
CID 121190850
1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one
CID 58523449
1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile
CID 79084941

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone (CID 58523633) is [4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone is O=C(c1cc(-c2cnc3c(n2)N(Cc2cccnc2Cl)CCCC3)cs1)N1CCNCC1.
What is the InChIKey of [4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone?
The InChIKey is ZYKAAXAZBTYFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6OS/c24-21-16(4-3-6-26-21)14-30-9-2-1-5-18-22(30)28-19(13-27-18)17-12-20(32-15-17)23(31)29-10-7-25-8-11-29/h3-4,6,12-13,15,25H,1-2,5,7-11,14H2.
What are the key properties of [4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone?
[4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone has a molecular weight of 469.01 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(2-chloro-3-pyridinyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]thiophen-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 58523633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).