[N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate

C29H35N5O6S2 — CID 157312354

IUPAC[N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate
SMILES[H]/N=C(/NC(=O)Cc1cc(OC)cc(OC)c1)S/C(CCCCc1nnc(CC(=O)Cc2cc(OC)cc(OC)c2)s1)=N/[H]
InChIInChI=1S/C29H35N5O6S2/c1-37-21-10-18(11-22(16-21)38-2)9-20(35)15-28-34-33-27(42-28)8-6-5-7-25(30)41-29(31)32-26(36)14-19-12-23(39-3)17-24(13-19)40-4/h10-13,16-17,30H,5-9,14-15H2,1-4H3,(H2,31,32,36)/b30-25+
InChIKeyBDENAJYWQRFJFZ-QCWLDUFUSA-N
MW613.76 g/mol
LogP4.64
Rot. Bonds15

About [N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate

[N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate (PubChem CID 157312354) has the molecular formula C29H35N5O6S2 and a molecular weight of 613.76 g/mol. Its IUPAC name is [N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate.

Molecular Properties

Compound Name[N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate
PubChem CID157312354
Molecular FormulaC29H35N5O6S2
Molecular Weight613.76 g/mol
Exact Mass613.20
IUPAC Name[N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate
SMILES[H]/N=C(/NC(=O)Cc1cc(OC)cc(OC)c1)S/C(CCCCc1nnc(CC(=O)Cc2cc(OC)cc(OC)c2)s1)=N/[H]
InChIInChI=1S/C29H35N5O6S2/c1-37-21-10-18(11-22(16-21)38-2)9-20(35)15-28-34-33-27(42-28)8-6-5-7-25(30)41-29(31)32-26(36)14-19-12-23(39-3)17-24(13-19)40-4/h10-13,16-17,30H,5-9,14-15H2,1-4H3,(H2,31,32,36)/b30-25+
InChIKeyBDENAJYWQRFJFZ-QCWLDUFUSA-N
XLogP4.64
TPSA156.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N'-[2-(3-methoxyphenyl)acetyl]carbamimidoyl] 3-[2-amino-2-[N-[2-(3-methoxyphenyl)acetyl]carbamimidoyl]sulfanylethyl]sulfanylpropanimidothioate
CID 144641135
1-(3-methylphenyl)-3-[5-[4-[5-[3-(3-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propan-2-one
CID 147109926
3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 90165530
1-(3,5-dimethoxyphenyl)heptadecan-2-one
CID 10916163
1-S-[N'-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] 6-S-[N-[2-(3-imidazol-1-ylphenyl)acetyl]carbamimidoyl] hexanediimidothioate
CID 140634546
methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate
CID 144641107
8-(3,5-dimethoxyphenyl)octanoic acid
CID 14427818
[N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate
CID 123408611
N-[3-[(5-butyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191796
methyl 2-[5-(3-hydroxypropyl)-1,3,4-thiadiazol-2-yl]acetate
CID 54241391
1-S-[(Z)-N'-(1-hydroxy-2-quinolin-5-ylethyl)carbamimidoyl] 6-S-[N-(2-quinolin-5-ylacetyl)carbamimidoyl] hexanediimidothioate
CID 144641183
3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 26694133

Frequently Asked Questions

What is the IUPAC name of [N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate?
The IUPAC name of [N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate (CID 157312354) is [N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate.
What is the SMILES notation for [N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate?
The canonical SMILES for [N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate is [H]/N=C(/NC(=O)Cc1cc(OC)cc(OC)c1)S/C(CCCCc1nnc(CC(=O)Cc2cc(OC)cc(OC)c2)s1)=N/[H].
What is the InChIKey of [N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate?
The InChIKey is BDENAJYWQRFJFZ-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H35N5O6S2/c1-37-21-10-18(11-22(16-21)38-2)9-20(35)15-28-34-33-27(42-28)8-6-5-7-25(30)41-29(31)32-26(36)14-19-12-23(39-3)17-24(13-19)40-4/h10-13,16-17,30H,5-9,14-15H2,1-4H3,(H2,31,32,36)/b30-25+.
What are the key properties of [N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate?
[N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate has a molecular weight of 613.76 g/mol, XLogP of 4.64, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[2-(3,5-dimethoxyphenyl)acetyl]carbamimidoyl] 5-[5-[3-(3,5-dimethoxyphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]pentanimidothioate is sourced from PubChem (CID 157312354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).