4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide

C24H28N2O3S — CID 9114504

IUPAC4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide
SMILESCC(C)[C@@H](NC(=O)CCCc1nc2ccccc2s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H28N2O3S/c1-16(2)24(17-11-12-19-20(15-17)29-14-6-13-28-19)26-22(27)9-5-10-23-25-18-7-3-4-8-21(18)30-23/h3-4,7-8,11-12,15-16,24H,5-6,9-10,13-14H2,1-2H3,(H,26,27)/t24-/m1/s1
InChIKeyNGFOWYJWQZDZCL-XMMPIXPASA-N
MW424.57 g/mol
LogP5.29
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide (PubChem CID 9114504) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide
PubChem CID9114504
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide
SMILESCC(C)[C@@H](NC(=O)CCCc1nc2ccccc2s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H28N2O3S/c1-16(2)24(17-11-12-19-20(15-17)29-14-6-13-28-19)26-22(27)9-5-10-23-25-18-7-3-4-8-21(18)30-23/h3-4,7-8,11-12,15-16,24H,5-6,9-10,13-14H2,1-2H3,(H,26,27)/t24-/m1/s1
InChIKeyNGFOWYJWQZDZCL-XMMPIXPASA-N
XLogP5.29
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide
CID 55387588
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide
CID 17453043
3-(1H-benzimidazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]propanamide
CID 42926832
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methoxyquinoxalin-2-yl)propanamide
CID 46971029
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybutanamide
CID 94232170
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide
CID 134052781
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide
CID 26193141
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide
CID 26193142
1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one
CID 158163460
3-(1,3-benzothiazol-2-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanamide
CID 34272188
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 24579327

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide (CID 9114504) is 4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide is CC(C)[C@@H](NC(=O)CCCc1nc2ccccc2s1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide?
The InChIKey is NGFOWYJWQZDZCL-XMMPIXPASA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16(2)24(17-11-12-19-20(15-17)29-14-6-13-28-19)26-22(27)9-5-10-23-25-18-7-3-4-8-21(18)30-23/h3-4,7-8,11-12,15-16,24H,5-6,9-10,13-14H2,1-2H3,(H,26,27)/t24-/m1/s1.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide has a molecular weight of 424.57 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide is sourced from PubChem (CID 9114504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).