N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide

C31H36N10O3S2 — CID 118444112

IUPACN-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide
SMILESCC1CN(c2cccc(CC(=O)Nc3nnc([C@H]4CCC[C@H](c5nnc(NC(=O)Cc6cccc(N7CC(O)C7)n6)s5)C4)s3)n2)C1
InChIInChI=1S/C31H36N10O3S2/c1-18-14-40(15-18)24-9-3-7-21(32-24)12-26(43)34-30-38-36-28(45-30)19-5-2-6-20(11-19)29-37-39-31(46-29)35-27(44)13-22-8-4-10-25(33-22)41-16-23(42)17-41/h3-4,7-10,18-20,23,42H,2,5-6,11-17H2,1H3,(H,34,38,43)(H,35,39,44)/t19-,20-/m0/s1
InChIKeyRSLDEQWBDYTEJG-PMACEKPBSA-N
MW660.83 g/mol
LogP3.62
Rot. Bonds10

About N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide

N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide (PubChem CID 118444112) has the molecular formula C31H36N10O3S2 and a molecular weight of 660.83 g/mol. Its IUPAC name is N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide
PubChem CID118444112
Molecular FormulaC31H36N10O3S2
Molecular Weight660.83 g/mol
Exact Mass660.24
IUPAC NameN-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide
SMILESCC1CN(c2cccc(CC(=O)Nc3nnc([C@H]4CCC[C@H](c5nnc(NC(=O)Cc6cccc(N7CC(O)C7)n6)s5)C4)s3)n2)C1
InChIInChI=1S/C31H36N10O3S2/c1-18-14-40(15-18)24-9-3-7-21(32-24)12-26(43)34-30-38-36-28(45-30)19-5-2-6-20(11-19)29-37-39-31(46-29)35-27(44)13-22-8-4-10-25(33-22)41-16-23(42)17-41/h3-4,7-10,18-20,23,42H,2,5-6,11-17H2,1H3,(H,34,38,43)(H,35,39,44)/t19-,20-/m0/s1
InChIKeyRSLDEQWBDYTEJG-PMACEKPBSA-N
XLogP3.62
TPSA162.25 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.83
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide (CID 118444112) is N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide is CC1CN(c2cccc(CC(=O)Nc3nnc([C@H]4CCC[C@H](c5nnc(NC(=O)Cc6cccc(N7CC(O)C7)n6)s5)C4)s3)n2)C1.
What is the InChIKey of N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide?
The InChIKey is RSLDEQWBDYTEJG-PMACEKPBSA-N. The full InChI is InChI=1S/C31H36N10O3S2/c1-18-14-40(15-18)24-9-3-7-21(32-24)12-26(43)34-30-38-36-28(45-30)19-5-2-6-20(11-19)29-37-39-31(46-29)35-27(44)13-22-8-4-10-25(33-22)41-16-23(42)17-41/h3-4,7-10,18-20,23,42H,2,5-6,11-17H2,1H3,(H,34,38,43)(H,35,39,44)/t19-,20-/m0/s1.
What are the key properties of N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide?
N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide has a molecular weight of 660.83 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S,3S)-3-[5-[[2-[6-(3-hydroxyazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[6-(3-methylazetidin-1-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 118444112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).