5-N-[(2R)-3-[[(6S)-9-chloro-6-deuterio-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

C23H27ClN6O4S — CID 176865996

IUPAC5-N-[(2R)-3-[[(6S)-9-chloro-6-deuterio-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
SMILES[2H][C@@]1(NC(=O)[C@H](C)CNC(=O)c2sc(C(=O)NC)nc2C)C(=O)N2CCCN2Cc2cc(Cl)ccc21
InChIInChI=1S/C23H27ClN6O4S/c1-12(10-26-20(32)18-13(2)27-22(35-18)21(33)25-3)19(31)28-17-16-6-5-15(24)9-14(16)11-29-7-4-8-30(29)23(17)34/h5-6,9,12,17H,4,7-8,10-11H2,1-3H3,(H,25,33)(H,26,32)(H,28,31)/t12-,17+/m1/s1/i17D
InChIKeyLVHSUBLUWIWNAM-WADFJCFBSA-N
MW520.03 g/mol
LogP1.65
Rot. Bonds6

About 5-N-[(2R)-3-[[(6S)-9-chloro-6-deuterio-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)-9-chloro-6-deuterio-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 176865996) has the molecular formula C23H27ClN6O4S and a molecular weight of 520.03 g/mol. Its IUPAC name is 5-N-[(2R)-3-[[(6S)-9-chloro-6-deuterio-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)-9-chloro-6-deuterio-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 CID176865996
Molecular FormulaC23H27ClN6O4S
Molecular Weight520.03 g/mol
Exact Mass519.16
IUPAC Name5-N-[(2R)-3-[[(6S)-9-chloro-6-deuterio-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
SMILES[2H][C@@]1(NC(=O)[C@H](C)CNC(=O)c2sc(C(=O)NC)nc2C)C(=O)N2CCCN2Cc2cc(Cl)ccc21
InChIInChI=1S/C23H27ClN6O4S/c1-12(10-26-20(32)18-13(2)27-22(35-18)21(33)25-3)19(31)28-17-16-6-5-15(24)9-14(16)11-29-7-4-8-30(29)23(17)34/h5-6,9,12,17H,4,7-8,10-11H2,1-3H3,(H,25,33)(H,26,32)(H,28,31)/t12-,17+/m1/s1/i17D
InChIKeyLVHSUBLUWIWNAM-WADFJCFBSA-N
XLogP1.65
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-N-[(2R)-3-[[(6S)-9-chloro-6-deuterio-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)-9-chloro-6-deuterio-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)-9-chloro-6-deuterio-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 176865996) is 5-N-[(2R)-3-[[(6S)-9-chloro-6-deuterio-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)-9-chloro-6-deuterio-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)-9-chloro-6-deuterio-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 [2H][C@@]1(NC(=O)[C@H](C)CNC(=O)c2sc(C(=O)NC)nc2C)C(=O)N2CCCN2Cc2cc(Cl)ccc21.
What is the InChIKey of 5-N-[(2R)-3-[[(6S)-9-chloro-6-deuterio-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 LVHSUBLUWIWNAM-WADFJCFBSA-N. The full InChI is InChI=1S/C23H27ClN6O4S/c1-12(10-26-20(32)18-13(2)27-22(35-18)21(33)25-3)19(31)28-17-16-6-5-15(24)9-14(16)11-29-7-4-8-30(29)23(17)34/h5-6,9,12,17H,4,7-8,10-11H2,1-3H3,(H,25,33)(H,26,32)(H,28,31)/t12-,17+/m1/s1/i17D.
What are the key properties of 5-N-[(2R)-3-[[(6S)-9-chloro-6-deuterio-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)-9-chloro-6-deuterio-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 520.03 g/mol, XLogP of 1.65, 6 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)-9-chloro-6-deuterio-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 176865996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).