(3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-3-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 134461582

IUPAC(3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-3-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(-c3cccnc3)sc2N2CCOCC2)o1
InChIInChI=1S/C29H24N8O3S/c38-25-24(32-22(18-7-2-1-3-8-18)20-10-4-5-11-21(20)31-25)34-29-36-35-26(40-29)23-28(37-13-15-39-16-14-37)41-27(33-23)19-9-6-12-30-17-19/h1-12,17,24H,13-16H2,(H,31,38)(H,34,36)/t24-/m1/s1
InChIKeyNTMOTVLIUJGEDB-XMMPIXPASA-N
MW564.63 g/mol
LogP4.32
Rot. Bonds6

About (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-3-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-3-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 134461582) 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-3-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-3-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461582
Molecular FormulaC29H24N8O3S
Molecular Weight564.63 g/mol
Exact Mass564.17
IUPAC Name(3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-3-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(-c3cccnc3)sc2N2CCOCC2)o1
InChIInChI=1S/C29H24N8O3S/c38-25-24(32-22(18-7-2-1-3-8-18)20-10-4-5-11-21(20)31-25)34-29-36-35-26(40-29)23-28(37-13-15-39-16-14-37)41-27(33-23)19-9-6-12-30-17-19/h1-12,17,24H,13-16H2,(H,31,38)(H,34,36)/t24-/m1/s1
InChIKeyNTMOTVLIUJGEDB-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-3-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11390631, Example 427
CID 134461240
US11390631, Example 407
CID 134461276
US11390631, Example 428
CID 134461364
US11390631, Example 452
CID 134461409
US11390631, Example 451
CID 134461529
US11390631, Example 444
CID 134461543
US11390631, Example 460
CID 134461570
US11390631, Example 339
CID 134461634
US11390631, Example 490
CID 134461647
US11390631, Example 473
CID 134461657
US11390631, Example 474
CID 134461670
US11390631, Example 475
CID 134461697

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-3-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-3-yl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461582) is (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-3-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-3-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-3-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(-c3cccnc3)sc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-3-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 NTMOTVLIUJGEDB-XMMPIXPASA-N. The full InChI is InChI=1S/C29H24N8O3S/c38-25-24(32-22(18-7-2-1-3-8-18)20-10-4-5-11-21(20)31-25)34-29-36-35-26(40-29)23-28(37-13-15-39-16-14-37)41-27(33-23)19-9-6-12-30-17-19/h1-12,17,24H,13-16H2,(H,31,38)(H,34,36)/t24-/m1/s1.
What are the key properties of (3S)-3-[[5-(5-morpholin-4-yl-2-pyridin-3-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-3-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-3-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 134461582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).