N-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine

C28H29ClN6OS — CID 167248311

IUPACN-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine
SMILESCNCc1nc2cc(-c3cccc(Nc4nccc5sc(CNC6CCCCC6)nc45)c3Cl)ccc2o1
InChIInChI=1S/C28H29ClN6OS/c1-30-15-24-33-21-14-17(10-11-22(21)36-24)19-8-5-9-20(26(19)29)34-28-27-23(12-13-31-28)37-25(35-27)16-32-18-6-3-2-4-7-18/h5,8-14,18,30,32H,2-4,6-7,15-16H2,1H3,(H,31,34)
InChIKeyWPHNSCCNSHDXEY-UHFFFAOYSA-N
MW533.10 g/mol
LogP7.04
Rot. Bonds8

About N-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine

N-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine (PubChem CID 167248311) has the molecular formula C28H29ClN6OS and a molecular weight of 533.10 g/mol. Its IUPAC name is N-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine
PubChem CID167248311
Molecular FormulaC28H29ClN6OS
Molecular Weight533.10 g/mol
Exact Mass532.18
IUPAC NameN-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine
SMILESCNCc1nc2cc(-c3cccc(Nc4nccc5sc(CNC6CCCCC6)nc45)c3Cl)ccc2o1
InChIInChI=1S/C28H29ClN6OS/c1-30-15-24-33-21-14-17(10-11-22(21)36-24)19-8-5-9-20(26(19)29)34-28-27-23(12-13-31-28)37-25(35-27)16-32-18-6-3-2-4-7-18/h5,8-14,18,30,32H,2-4,6-7,15-16H2,1H3,(H,31,34)
InChIKeyWPHNSCCNSHDXEY-UHFFFAOYSA-N
XLogP7.04
TPSA87.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.10
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine?
The IUPAC name of N-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine (CID 167248311) is N-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for N-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for N-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine is CNCc1nc2cc(-c3cccc(Nc4nccc5sc(CNC6CCCCC6)nc45)c3Cl)ccc2o1.
What is the InChIKey of N-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine?
The InChIKey is WPHNSCCNSHDXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6OS/c1-30-15-24-33-21-14-17(10-11-22(21)36-24)19-8-5-9-20(26(19)29)34-28-27-23(12-13-31-28)37-25(35-27)16-32-18-6-3-2-4-7-18/h5,8-14,18,30,32H,2-4,6-7,15-16H2,1H3,(H,31,34).
What are the key properties of N-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine?
N-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine has a molecular weight of 533.10 g/mol, XLogP of 7.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[2-(methylaminomethyl)-1,3-benzoxazol-5-yl]phenyl]-2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 167248311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).