2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C31H35N9O4S2 — CID 118444166

IUPAC2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)N(C)c1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(N(C)C(C)=O)cn5)s4)C3)s2)cc1
InChIInChI=1S/C31H35N9O4S2/c1-18(41)39(3)24-11-8-20(9-12-24)14-26(43)33-30-37-35-28(45-30)21-6-5-7-22(15-21)29-36-38-31(46-29)34-27(44)16-23-10-13-25(17-32-23)40(4)19(2)42/h8-13,17,21-22H,5-7,14-16H2,1-4H3,(H,33,37,43)(H,34,38,44)/t21-,22-/m0/s1
InChIKeyBJSWFGDDJYWYDZ-VXKWHMMOSA-N
MW661.81 g/mol
LogP4.55
Rot. Bonds10

About 2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 118444166) has the molecular formula C31H35N9O4S2 and a molecular weight of 661.81 g/mol. Its IUPAC name is 2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID118444166
Molecular FormulaC31H35N9O4S2
Molecular Weight661.81 g/mol
Exact Mass661.23
IUPAC Name2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)N(C)c1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(N(C)C(C)=O)cn5)s4)C3)s2)cc1
InChIInChI=1S/C31H35N9O4S2/c1-18(41)39(3)24-11-8-20(9-12-24)14-26(43)33-30-37-35-28(45-30)21-6-5-7-22(15-21)29-36-38-31(46-29)34-27(44)16-23-10-13-25(17-32-23)40(4)19(2)42/h8-13,17,21-22H,5-7,14-16H2,1-4H3,(H,33,37,43)(H,34,38,44)/t21-,22-/m0/s1
InChIKeyBJSWFGDDJYWYDZ-VXKWHMMOSA-N
XLogP4.55
TPSA163.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 118444166) is 2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)N(C)c1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(N(C)C(C)=O)cn5)s4)C3)s2)cc1.
What is the InChIKey of 2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is BJSWFGDDJYWYDZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H35N9O4S2/c1-18(41)39(3)24-11-8-20(9-12-24)14-26(43)33-30-37-35-28(45-30)21-6-5-7-22(15-21)29-36-38-31(46-29)34-27(44)16-23-10-13-25(17-32-23)40(4)19(2)42/h8-13,17,21-22H,5-7,14-16H2,1-4H3,(H,33,37,43)(H,34,38,44)/t21-,22-/m0/s1.
What are the key properties of 2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 661.81 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[acetyl(methyl)amino]phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[5-[acetyl(methyl)amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 118444166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).