N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane

C35H49N5O3S — CID 163391146

IUPACN-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane
SMILESC/C=C(C)\C=C/C(COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)ncc2OC)s1)=C(C)CC.CCC(C)C(C)C
InChIInChI=1S/C28H33N5O3S.C7H16/c1-8-17(3)10-11-21(18(4)9-2)16-36-28-33-32-27(37-28)31-26(34)24-14-29-19(5)12-22(24)23-13-20(6)30-15-25(23)35-7;1-5-7(4)6(2)3/h8,10-15H,9,16H2,1-7H3,(H,31,32,34);6-7H,5H2,1-4H3/b11-10-,17-8-,21-18?;
InChIKeyIZVYETGAYCROCI-XUSLDXMGSA-N
MW619.88 g/mol
LogP9.19
Rot. Bonds12

About N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane

N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane (PubChem CID 163391146) has the molecular formula C35H49N5O3S and a molecular weight of 619.88 g/mol. Its IUPAC name is N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane.

Molecular Properties

Compound NameN-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane
PubChem CID163391146
Molecular FormulaC35H49N5O3S
Molecular Weight619.88 g/mol
Exact Mass619.36
IUPAC NameN-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane
SMILESC/C=C(C)\C=C/C(COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)ncc2OC)s1)=C(C)CC.CCC(C)C(C)C
InChIInChI=1S/C28H33N5O3S.C7H16/c1-8-17(3)10-11-21(18(4)9-2)16-36-28-33-32-27(37-28)31-26(34)24-14-29-19(5)12-22(24)23-13-20(6)30-15-25(23)35-7;1-5-7(4)6(2)3/h8,10-15H,9,16H2,1-7H3,(H,31,32,34);6-7H,5H2,1-4H3/b11-10-,17-8-,21-18?;
InChIKeyIZVYETGAYCROCI-XUSLDXMGSA-N
XLogP9.19
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.88
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane?
The IUPAC name of N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane (CID 163391146) is N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane.
What is the SMILES notation for N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane?
The canonical SMILES for N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane is C/C=C(C)\C=C/C(COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)ncc2OC)s1)=C(C)CC.CCC(C)C(C)C.
What is the InChIKey of N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane?
The InChIKey is IZVYETGAYCROCI-XUSLDXMGSA-N. The full InChI is InChI=1S/C28H33N5O3S.C7H16/c1-8-17(3)10-11-21(18(4)9-2)16-36-28-33-32-27(37-28)31-26(34)24-14-29-19(5)12-22(24)23-13-20(6)30-15-25(23)35-7;1-5-7(4)6(2)3/h8,10-15H,9,16H2,1-7H3,(H,31,32,34);6-7H,5H2,1-4H3/b11-10-,17-8-,21-18?;.
What are the key properties of N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane?
N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane has a molecular weight of 619.88 g/mol, XLogP of 9.19, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3Z,5Z)-2-butan-2-ylidene-5-methylhepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide;2,3-dimethylpentane is sourced from PubChem (CID 163391146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).