7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide

C22H28N6O3S — CID 178166942

IUPAC7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide
SMILESCc1ccnnc1-c1noc2c(N3C[C@H](C)N[C@@H](C)C3)cc(S(=O)(=O)NC3(C)CC3)cc12
InChIInChI=1S/C22H28N6O3S/c1-13-5-8-23-25-19(13)20-17-9-16(32(29,30)27-22(4)6-7-22)10-18(21(17)31-26-20)28-11-14(2)24-15(3)12-28/h5,8-10,14-15,24,27H,6-7,11-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyNPIILMIUASRNES-GJZGRUSLSA-N
MW456.57 g/mol
LogP2.61
Rot. Bonds5

About 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide

7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide (PubChem CID 178166942) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide
PubChem CID178166942
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide
SMILESCc1ccnnc1-c1noc2c(N3C[C@H](C)N[C@@H](C)C3)cc(S(=O)(=O)NC3(C)CC3)cc12
InChIInChI=1S/C22H28N6O3S/c1-13-5-8-23-25-19(13)20-17-9-16(32(29,30)27-22(4)6-7-22)10-18(21(17)31-26-20)28-11-14(2)24-15(3)12-28/h5,8-10,14-15,24,27H,6-7,11-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyNPIILMIUASRNES-GJZGRUSLSA-N
XLogP2.61
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide?
The IUPAC name of 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide (CID 178166942) is 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide.
What is the SMILES notation for 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide?
The canonical SMILES for 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide is Cc1ccnnc1-c1noc2c(N3C[C@H](C)N[C@@H](C)C3)cc(S(=O)(=O)NC3(C)CC3)cc12.
What is the InChIKey of 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide?
The InChIKey is NPIILMIUASRNES-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-13-5-8-23-25-19(13)20-17-9-16(32(29,30)27-22(4)6-7-22)10-18(21(17)31-26-20)28-11-14(2)24-15(3)12-28/h5,8-10,14-15,24,27H,6-7,11-12H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide?
7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide has a molecular weight of 456.57 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)-3-(4-methylpyridazin-3-yl)-1,2-benzoxazole-5-sulfonamide is sourced from PubChem (CID 178166942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).