3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide

C35H39FN6O3S — CID 135123817

IUPAC3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide
SMILESCCn1nnc2c(C)c(C(CC(=O)Nc3cccnc3)c3ccc(C)c(CN4CC(C)Cc5ccc(F)cc5S4(O)O)c3)ccc21
InChIInChI=1S/C35H39FN6O3S/c1-5-42-32-13-12-30(24(4)35(32)39-40-42)31(18-34(43)38-29-7-6-14-37-19-29)25-9-8-23(3)27(16-25)21-41-20-22(2)15-26-10-11-28(36)17-33(26)46(41,44)45/h6-14,16-17,19,22,31,44-45H,5,15,18,20-21H2,1-4H3,(H,38,43)
InChIKeyUHIICVCZHJDDCU-UHFFFAOYSA-N
MW642.80 g/mol
LogP7.48
Rot. Bonds8

About 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide (PubChem CID 135123817) has the molecular formula C35H39FN6O3S and a molecular weight of 642.80 g/mol. Its IUPAC name is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide
PubChem CID135123817
Molecular FormulaC35H39FN6O3S
Molecular Weight642.80 g/mol
Exact Mass642.28
IUPAC Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide
SMILESCCn1nnc2c(C)c(C(CC(=O)Nc3cccnc3)c3ccc(C)c(CN4CC(C)Cc5ccc(F)cc5S4(O)O)c3)ccc21
InChIInChI=1S/C35H39FN6O3S/c1-5-42-32-13-12-30(24(4)35(32)39-40-42)31(18-34(43)38-29-7-6-14-37-19-29)25-9-8-23(3)27(16-25)21-41-20-22(2)15-26-10-11-28(36)17-33(26)46(41,44)45/h6-14,16-17,19,22,31,44-45H,5,15,18,20-21H2,1-4H3,(H,38,43)
InChIKeyUHIICVCZHJDDCU-UHFFFAOYSA-N
XLogP7.48
TPSA116.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide (CID 135123817) is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide is CCn1nnc2c(C)c(C(CC(=O)Nc3cccnc3)c3ccc(C)c(CN4CC(C)Cc5ccc(F)cc5S4(O)O)c3)ccc21.
What is the InChIKey of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide?
The InChIKey is UHIICVCZHJDDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O3S/c1-5-42-32-13-12-30(24(4)35(32)39-40-42)31(18-34(43)38-29-7-6-14-37-19-29)25-9-8-23(3)27(16-25)21-41-20-22(2)15-26-10-11-28(36)17-33(26)46(41,44)45/h6-14,16-17,19,22,31,44-45H,5,15,18,20-21H2,1-4H3,(H,38,43).
What are the key properties of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide?
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide has a molecular weight of 642.80 g/mol, XLogP of 7.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 135123817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).