(3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C29H24N8O3S — CID 134461664

IUPAC(3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(-c3ccncc3)sc2N2CCOCC2)o1
InChIInChI=1S/C29H24N8O3S/c38-25-24(32-22(18-6-2-1-3-7-18)20-8-4-5-9-21(20)31-25)34-29-36-35-26(40-29)23-28(37-14-16-39-17-15-37)41-27(33-23)19-10-12-30-13-11-19/h1-13,24H,14-17H2,(H,31,38)(H,34,36)/t24-/m1/s1
InChIKeyTVXOXLDHMSVGQB-XMMPIXPASA-N
MW564.63 g/mol
LogP4.32
Rot. Bonds6

About (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461664) has the molecular formula C29H24N8O3S and a molecular weight of 564.63 g/mol. Its IUPAC name is (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461664
Molecular FormulaC29H24N8O3S
Molecular Weight564.63 g/mol
Exact Mass564.17
IUPAC Name(3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(-c3ccncc3)sc2N2CCOCC2)o1
InChIInChI=1S/C29H24N8O3S/c38-25-24(32-22(18-6-2-1-3-7-18)20-8-4-5-9-21(20)31-25)34-29-36-35-26(40-29)23-28(37-14-16-39-17-15-37)41-27(33-23)19-10-12-30-13-11-19/h1-13,24H,14-17H2,(H,31,38)(H,34,36)/t24-/m1/s1
InChIKeyTVXOXLDHMSVGQB-XMMPIXPASA-N
XLogP4.32
TPSA130.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461664) is (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(-c3ccncc3)sc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is TVXOXLDHMSVGQB-XMMPIXPASA-N. The full InChI is InChI=1S/C29H24N8O3S/c38-25-24(32-22(18-6-2-1-3-7-18)20-8-4-5-9-21(20)31-25)34-29-36-35-26(40-29)23-28(37-14-16-39-17-15-37)41-27(33-23)19-10-12-30-13-11-19/h1-13,24H,14-17H2,(H,31,38)(H,34,36)/t24-/m1/s1.
What are the key properties of (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 564.63 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-4-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).