N-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide

C27H30N5O4S2+ — CID 123880799

IUPACN-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)NC2=[N+]=C(C3CCC(c4nnc(NC(O)Cc5cccc(OC)c5)s4)C3)S2)c1
InChIInChI=1S/C27H29N5O4S2/c1-35-20-7-3-5-16(11-20)13-22(33)28-26-30-24(37-26)18-9-10-19(15-18)25-31-32-27(38-25)29-23(34)14-17-6-4-8-21(12-17)36-2/h3-8,11-12,18-19,23,34H,9-10,13-15H2,1-2H3,(H,29,32)/p+1
InChIKeyIVYXCLCWUMGNPH-UHFFFAOYSA-O
MW552.70 g/mol
LogP3.34
Rot. Bonds10

About N-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide

N-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide (PubChem CID 123880799) has the molecular formula C27H30N5O4S2+ and a molecular weight of 552.70 g/mol. Its IUPAC name is N-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide
PubChem CID123880799
Molecular FormulaC27H30N5O4S2+
Molecular Weight552.70 g/mol
Exact Mass552.17
IUPAC NameN-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)NC2=[N+]=C(C3CCC(c4nnc(NC(O)Cc5cccc(OC)c5)s4)C3)S2)c1
InChIInChI=1S/C27H29N5O4S2/c1-35-20-7-3-5-16(11-20)13-22(33)28-26-30-24(37-26)18-9-10-19(15-18)25-31-32-27(38-25)29-23(34)14-17-6-4-8-21(12-17)36-2/h3-8,11-12,18-19,23,34H,9-10,13-15H2,1-2H3,(H,29,32)/p+1
InChIKeyIVYXCLCWUMGNPH-UHFFFAOYSA-O
XLogP3.34
TPSA119.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide?
The IUPAC name of N-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide (CID 123880799) is N-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for N-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for N-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide is COc1cccc(CC(=O)NC2=[N+]=C(C3CCC(c4nnc(NC(O)Cc5cccc(OC)c5)s4)C3)S2)c1.
What is the InChIKey of N-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide?
The InChIKey is IVYXCLCWUMGNPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29N5O4S2/c1-35-20-7-3-5-16(11-20)13-22(33)28-26-30-24(37-26)18-9-10-19(15-18)25-31-32-27(38-25)29-23(34)14-17-6-4-8-21(12-17)36-2/h3-8,11-12,18-19,23,34H,9-10,13-15H2,1-2H3,(H,29,32)/p+1.
What are the key properties of N-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide?
N-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide has a molecular weight of 552.70 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[5-[[1-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 123880799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).