5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile

C34H35N5O2S — CID 135147781

IUPAC5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(-c2nc3cc(CNCCO)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(C)C)CC3)c1C
InChIInChI=1S/C34H35N5O2S/c1-20(2)39-13-11-29-31(19-39)42-34(38-29)28-10-6-8-26(22(28)4)25-7-5-9-27(21(25)3)33-37-30-16-23(18-36-12-14-40)15-24(17-35)32(30)41-33/h5-10,15-16,20,36,40H,11-14,18-19H2,1-4H3
InChIKeyLERXCUIJESWZOV-UHFFFAOYSA-N
MW577.75 g/mol
LogP6.62
Rot. Bonds8

About 5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile

5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 135147781) has the molecular formula C34H35N5O2S and a molecular weight of 577.75 g/mol. Its IUPAC name is 5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile
PubChem CID135147781
Molecular FormulaC34H35N5O2S
Molecular Weight577.75 g/mol
Exact Mass577.25
IUPAC Name5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(-c2nc3cc(CNCCO)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(C)C)CC3)c1C
InChIInChI=1S/C34H35N5O2S/c1-20(2)39-13-11-29-31(19-39)42-34(38-29)28-10-6-8-26(22(28)4)25-7-5-9-27(21(25)3)33-37-30-16-23(18-36-12-14-40)15-24(17-35)32(30)41-33/h5-10,15-16,20,36,40H,11-14,18-19H2,1-4H3
InChIKeyLERXCUIJESWZOV-UHFFFAOYSA-N
XLogP6.62
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile (CID 135147781) is 5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile is Cc1c(-c2nc3cc(CNCCO)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(C)C)CC3)c1C.
What is the InChIKey of 5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile?
The InChIKey is LERXCUIJESWZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O2S/c1-20(2)39-13-11-29-31(19-39)42-34(38-29)28-10-6-8-26(22(28)4)25-7-5-9-27(21(25)3)33-37-30-16-23(18-36-12-14-40)15-24(17-35)32(30)41-33/h5-10,15-16,20,36,40H,11-14,18-19H2,1-4H3.
What are the key properties of 5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile?
5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 577.75 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxyethylamino)methyl]-2-[2-methyl-3-[2-methyl-3-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 135147781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).