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

C29H27ClF2N6OS — CID 58523644

IUPAC[3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1cccc(-c2csc(-c3cnc4c(n3)N(Cc3c(F)ccc(F)c3Cl)CCCC4)n2)c1)N1CCNCC1
InChIInChI=1S/C29H27ClF2N6OS/c30-26-20(21(31)7-8-22(26)32)16-38-11-2-1-6-23-27(38)35-24(15-34-23)28-36-25(17-40-28)18-4-3-5-19(14-18)29(39)37-12-9-33-10-13-37/h3-5,7-8,14-15,17,33H,1-2,6,9-13,16H2
InChIKeyCATDWWRZAYLEFG-UHFFFAOYSA-N
MW581.09 g/mol
LogP5.59
Rot. Bonds5

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

[3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 58523644) has the molecular formula C29H27ClF2N6OS and a molecular weight of 581.09 g/mol. Its IUPAC name is [3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone
PubChem CID58523644
Molecular FormulaC29H27ClF2N6OS
Molecular Weight581.09 g/mol
Exact Mass580.16
IUPAC Name[3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1cccc(-c2csc(-c3cnc4c(n3)N(Cc3c(F)ccc(F)c3Cl)CCCC4)n2)c1)N1CCNCC1
InChIInChI=1S/C29H27ClF2N6OS/c30-26-20(21(31)7-8-22(26)32)16-38-11-2-1-6-23-27(38)35-24(15-34-23)28-36-25(17-40-28)18-4-3-5-19(14-18)29(39)37-12-9-33-10-13-37/h3-5,7-8,14-15,17,33H,1-2,6,9-13,16H2
InChIKeyCATDWWRZAYLEFG-UHFFFAOYSA-N
XLogP5.59
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.09
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone (CID 58523644) is [3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone is O=C(c1cccc(-c2csc(-c3cnc4c(n3)N(Cc3c(F)ccc(F)c3Cl)CCCC4)n2)c1)N1CCNCC1.
What is the InChIKey of [3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is CATDWWRZAYLEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N6OS/c30-26-20(21(31)7-8-22(26)32)16-38-11-2-1-6-23-27(38)35-24(15-34-23)28-36-25(17-40-28)18-4-3-5-19(14-18)29(39)37-12-9-33-10-13-37/h3-5,7-8,14-15,17,33H,1-2,6,9-13,16H2.
What are the key properties of [3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone?
[3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 581.09 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 58523644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).