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

C28H26ClF2N7OS — CID 70673185

IUPAC[3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1cccc(-c2csc(-c3cnc4c(n3)N(Cc3c(F)ccc(F)c3Cl)CCCN4)n2)c1)N1CCNCC1
InChIInChI=1S/C28H26ClF2N7OS/c29-24-19(20(30)5-6-21(24)31)15-38-10-2-7-33-25-26(38)35-22(14-34-25)27-36-23(16-40-27)17-3-1-4-18(13-17)28(39)37-11-8-32-9-12-37/h1,3-6,13-14,16,32H,2,7-12,15H2,(H,33,34)
InChIKeyHBZLFADXXOSOKU-UHFFFAOYSA-N
MW582.08 g/mol
LogP5.07
Rot. Bonds5

About [3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-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][1,4]diazepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 70673185) has the molecular formula C28H26ClF2N7OS and a molecular weight of 582.08 g/mol. Its IUPAC name is [3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-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][1,4]diazepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone
PubChem CID70673185
Molecular FormulaC28H26ClF2N7OS
Molecular Weight582.08 g/mol
Exact Mass581.16
IUPAC Name[3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1cccc(-c2csc(-c3cnc4c(n3)N(Cc3c(F)ccc(F)c3Cl)CCCN4)n2)c1)N1CCNCC1
InChIInChI=1S/C28H26ClF2N7OS/c29-24-19(20(30)5-6-21(24)31)15-38-10-2-7-33-25-26(38)35-22(14-34-25)27-36-23(16-40-27)17-3-1-4-18(13-17)28(39)37-11-8-32-9-12-37/h1,3-6,13-14,16,32H,2,7-12,15H2,(H,33,34)
InChIKeyHBZLFADXXOSOKU-UHFFFAOYSA-N
XLogP5.07
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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][1,4]diazepin-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][1,4]diazepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone (CID 70673185) is [3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-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][1,4]diazepin-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][1,4]diazepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone is O=C(c1cccc(-c2csc(-c3cnc4c(n3)N(Cc3c(F)ccc(F)c3Cl)CCCN4)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][1,4]diazepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is HBZLFADXXOSOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N7OS/c29-24-19(20(30)5-6-21(24)31)15-38-10-2-7-33-25-26(38)35-22(14-34-25)27-36-23(16-40-27)17-3-1-4-18(13-17)28(39)37-11-8-32-9-12-37/h1,3-6,13-14,16,32H,2,7-12,15H2,(H,33,34).
What are the key properties of [3-[2-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-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][1,4]diazepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 582.08 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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][1,4]diazepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 70673185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).