3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide

C35H43N7O3S2 — CID 135123620

IUPAC3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide
SMILESCCC1Cc2ccccc2S(O)(O)N(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)Nc3ncns3)ccc2C)C1
InChIInChI=1S/C35H43N7O3S2/c1-7-24-17-25-11-9-10-12-30(25)47(44,45)41(19-24)20-27-18-26(14-13-22(27)3)31(35(5,6)33(43)38-34-36-21-37-46-34)28-15-16-29-32(23(28)4)39-40-42(29)8-2/h9-16,18,21,24,31,44-45H,7-8,17,19-20H2,1-6H3,(H,36,37,38,43)
InChIKeyGSVVVRGRCRUXJN-UHFFFAOYSA-N
MW673.91 g/mol
LogP7.83
Rot. Bonds9

About 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide

3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide (PubChem CID 135123620) has the molecular formula C35H43N7O3S2 and a molecular weight of 673.91 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide.

Molecular Properties

Compound Name3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide
PubChem CID135123620
Molecular FormulaC35H43N7O3S2
Molecular Weight673.91 g/mol
Exact Mass673.29
IUPAC Name3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide
SMILESCCC1Cc2ccccc2S(O)(O)N(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)Nc3ncns3)ccc2C)C1
InChIInChI=1S/C35H43N7O3S2/c1-7-24-17-25-11-9-10-12-30(25)47(44,45)41(19-24)20-27-18-26(14-13-22(27)3)31(35(5,6)33(43)38-34-36-21-37-46-34)28-15-16-29-32(23(28)4)39-40-42(29)8-2/h9-16,18,21,24,31,44-45H,7-8,17,19-20H2,1-6H3,(H,36,37,38,43)
InChIKeyGSVVVRGRCRUXJN-UHFFFAOYSA-N
XLogP7.83
TPSA129.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.91
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide?
The IUPAC name of 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide (CID 135123620) is 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide.
What is the SMILES notation for 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide?
The canonical SMILES for 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide is CCC1Cc2ccccc2S(O)(O)N(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)Nc3ncns3)ccc2C)C1.
What is the InChIKey of 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide?
The InChIKey is GSVVVRGRCRUXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O3S2/c1-7-24-17-25-11-9-10-12-30(25)47(44,45)41(19-24)20-27-18-26(14-13-22(27)3)31(35(5,6)33(43)38-34-36-21-37-46-34)28-15-16-29-32(23(28)4)39-40-42(29)8-2/h9-16,18,21,24,31,44-45H,7-8,17,19-20H2,1-6H3,(H,36,37,38,43).
What are the key properties of 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide?
3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide has a molecular weight of 673.91 g/mol, XLogP of 7.83, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-(1,2,4-thiadiazol-5-yl)propanamide is sourced from PubChem (CID 135123620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).