2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide

C33H39N5O4S2 — CID 123907775

IUPAC2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide
SMILESCOc1cccc(CC(=O)NC2=C(C)CCN=C(C3CCCCC(c4nnc(NC(=O)Cc5cccc(OC)c5)s4)C3)S2)c1
InChIInChI=1S/C33H39N5O4S2/c1-21-14-15-34-31(43-30(21)35-28(39)18-22-8-6-12-26(16-22)41-2)24-10-4-5-11-25(20-24)32-37-38-33(44-32)36-29(40)19-23-9-7-13-27(17-23)42-3/h6-9,12-13,16-17,24-25H,4-5,10-11,14-15,18-20H2,1-3H3,(H,35,39)(H,36,38,40)
InChIKeyKHHQDSLCCBJUEN-UHFFFAOYSA-N
MW633.84 g/mol
LogP6.53
Rot. Bonds10

About 2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide

2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide (PubChem CID 123907775) has the molecular formula C33H39N5O4S2 and a molecular weight of 633.84 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide
PubChem CID123907775
Molecular FormulaC33H39N5O4S2
Molecular Weight633.84 g/mol
Exact Mass633.24
IUPAC Name2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide
SMILESCOc1cccc(CC(=O)NC2=C(C)CCN=C(C3CCCCC(c4nnc(NC(=O)Cc5cccc(OC)c5)s4)C3)S2)c1
InChIInChI=1S/C33H39N5O4S2/c1-21-14-15-34-31(43-30(21)35-28(39)18-22-8-6-12-26(16-22)41-2)24-10-4-5-11-25(20-24)32-37-38-33(44-32)36-29(40)19-23-9-7-13-27(17-23)42-3/h6-9,12-13,16-17,24-25H,4-5,10-11,14-15,18-20H2,1-3H3,(H,35,39)(H,36,38,40)
InChIKeyKHHQDSLCCBJUEN-UHFFFAOYSA-N
XLogP6.53
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.84
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide with MolForge

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Related Compounds

2-(4-methoxyphenyl)-N-[2-[3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide
CID 123676058
N-[5-[(1S,3S)-3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-(3-methoxyphenyl)acetamide
CID 86719123
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
2-phenyl-N-[5-[(3S)-3-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 162572561
N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2-[3-(dimethylamino)phenyl]acetamide
CID 135234164
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22195002
2-(3-chlorophenyl)-N-[5-[3-[5-[[2-(3-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123847431
2-(2-fluoro-5-methoxyphenyl)-N-[5-[(1S,3S)-3-[5-[[2-(2-fluoro-5-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163388
2-[3-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123890028
2-(2-methoxyphenyl)-N-[5-[(1S,3R)-3-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163300
2-(3-aminophenyl)-N-[5-[(1S,3S)-3-[5-[[2-(3-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118444061
2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163263

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide?
The IUPAC name of 2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide (CID 123907775) is 2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide is COc1cccc(CC(=O)NC2=C(C)CCN=C(C3CCCCC(c4nnc(NC(=O)Cc5cccc(OC)c5)s4)C3)S2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide?
The InChIKey is KHHQDSLCCBJUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S2/c1-21-14-15-34-31(43-30(21)35-28(39)18-22-8-6-12-26(16-22)41-2)24-10-4-5-11-25(20-24)32-37-38-33(44-32)36-29(40)19-23-9-7-13-27(17-23)42-3/h6-9,12-13,16-17,24-25H,4-5,10-11,14-15,18-20H2,1-3H3,(H,35,39)(H,36,38,40).
What are the key properties of 2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide?
2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide has a molecular weight of 633.84 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-[2-[3-[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cycloheptyl]-6-methyl-4,5-dihydro-1,3-thiazepin-7-yl]acetamide is sourced from PubChem (CID 123907775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).