3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C27H28N6O2S — CID 24961979

IUPAC3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCc1sc(N2CCC(N3CCc4ccccc4NC3=O)CC2)nc1C(=O)c1cc(C)c2[nH]ncc2c1
InChIInChI=1S/C27H28N6O2S/c1-16-13-19(14-20-15-28-31-23(16)20)25(34)24-17(2)36-27(30-24)32-10-8-21(9-11-32)33-12-7-18-5-3-4-6-22(18)29-26(33)35/h3-6,13-15,21H,7-12H2,1-2H3,(H,28,31)(H,29,35)
InChIKeyTZCWEDHLVIWFGU-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.93
Rot. Bonds4

About 3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 24961979) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID24961979
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCc1sc(N2CCC(N3CCc4ccccc4NC3=O)CC2)nc1C(=O)c1cc(C)c2[nH]ncc2c1
InChIInChI=1S/C27H28N6O2S/c1-16-13-19(14-20-15-28-31-23(16)20)25(34)24-17(2)36-27(30-24)32-10-8-21(9-11-32)33-12-7-18-5-3-4-6-22(18)29-26(33)35/h3-6,13-15,21H,7-12H2,1-2H3,(H,28,31)(H,29,35)
InChIKeyTZCWEDHLVIWFGU-UHFFFAOYSA-N
XLogP4.93
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 24961979) is 3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is Cc1sc(N2CCC(N3CCc4ccccc4NC3=O)CC2)nc1C(=O)c1cc(C)c2[nH]ncc2c1.
What is the InChIKey of 3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is TZCWEDHLVIWFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-16-13-19(14-20-15-28-31-23(16)20)25(34)24-17(2)36-27(30-24)32-10-8-21(9-11-32)33-12-7-18-5-3-4-6-22(18)29-26(33)35/h3-6,13-15,21H,7-12H2,1-2H3,(H,28,31)(H,29,35).
What are the key properties of 3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 500.63 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-methyl-4-(7-methyl-1H-indazole-5-carbonyl)-1,3-thiazol-2-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 24961979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).