5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide

C25H32N6O4S — CID 176866003

IUPAC5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide
SMILESCC[C@@]1(NC(=O)[C@H](C)CNC(=O)c2sc(C(=O)NC)nc2C)C(=O)N2CCCN2Cc2ccccc21
InChIInChI=1S/C25H32N6O4S/c1-5-25(18-10-7-6-9-17(18)14-30-11-8-12-31(30)24(25)35)29-20(32)15(2)13-27-21(33)19-16(3)28-23(36-19)22(34)26-4/h6-7,9-10,15H,5,8,11-14H2,1-4H3,(H,26,34)(H,27,33)(H,29,32)/t15-,25+/m1/s1
InChIKeyAHSFVBAZHCKGGC-BZQUYTCOSA-N
MW512.64 g/mol
LogP1.56
Rot. Bonds7

About 5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide

5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide (PubChem CID 176866003) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is 5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide
PubChem CID176866003
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC Name5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide
SMILESCC[C@@]1(NC(=O)[C@H](C)CNC(=O)c2sc(C(=O)NC)nc2C)C(=O)N2CCCN2Cc2ccccc21
InChIInChI=1S/C25H32N6O4S/c1-5-25(18-10-7-6-9-17(18)14-30-11-8-12-31(30)24(25)35)29-20(32)15(2)13-27-21(33)19-16(3)28-23(36-19)22(34)26-4/h6-7,9-10,15H,5,8,11-14H2,1-4H3,(H,26,34)(H,27,33)(H,29,32)/t15-,25+/m1/s1
InChIKeyAHSFVBAZHCKGGC-BZQUYTCOSA-N
XLogP1.56
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide?
The IUPAC name of 5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide (CID 176866003) is 5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide?
The canonical SMILES for 5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide is CC[C@@]1(NC(=O)[C@H](C)CNC(=O)c2sc(C(=O)NC)nc2C)C(=O)N2CCCN2Cc2ccccc21.
What is the InChIKey of 5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide?
The InChIKey is AHSFVBAZHCKGGC-BZQUYTCOSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-5-25(18-10-7-6-9-17(18)14-30-11-8-12-31(30)24(25)35)29-20(32)15(2)13-27-21(33)19-16(3)28-23(36-19)22(34)26-4/h6-7,9-10,15H,5,8,11-14H2,1-4H3,(H,26,34)(H,27,33)(H,29,32)/t15-,25+/m1/s1.
What are the key properties of 5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide?
5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide has a molecular weight of 512.64 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2R)-3-[[(6S)-6-ethyl-5-oxo-1,2,3,11-tetrahydropyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]-2-methyl-3-oxopropyl]-2-N,4-dimethyl-1,3-thiazole-2,5-dicarboxamide is sourced from PubChem (CID 176866003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).