N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide

C23H23N9O2S2 — CID 118444092

IUPACN-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
SMILESO=C(Cc1ccccn1)Nc1nnc([C@@H]2CCC[C@@H](c3nnc(NC(=O)Cc4cnccn4)s3)C2)s1
InChIInChI=1S/C23H23N9O2S2/c33-18(11-16-6-1-2-7-25-16)27-22-31-29-20(35-22)14-4-3-5-15(10-14)21-30-32-23(36-21)28-19(34)12-17-13-24-8-9-26-17/h1-2,6-9,13-15H,3-5,10-12H2,(H,27,31,33)(H,28,32,34)/t14-,15-/m1/s1
InChIKeyJPHNQYKVHYJUAY-HUUCEWRRSA-N
MW521.63 g/mol
LogP3.38
Rot. Bonds8

About N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide

N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide (PubChem CID 118444092) has the molecular formula C23H23N9O2S2 and a molecular weight of 521.63 g/mol. Its IUPAC name is N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
PubChem CID118444092
Molecular FormulaC23H23N9O2S2
Molecular Weight521.63 g/mol
Exact Mass521.14
IUPAC NameN-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
SMILESO=C(Cc1ccccn1)Nc1nnc([C@@H]2CCC[C@@H](c3nnc(NC(=O)Cc4cnccn4)s3)C2)s1
InChIInChI=1S/C23H23N9O2S2/c33-18(11-16-6-1-2-7-25-16)27-22-31-29-20(35-22)14-4-3-5-15(10-14)21-30-32-23(36-21)28-19(34)12-17-13-24-8-9-26-17/h1-2,6-9,13-15H,3-5,10-12H2,(H,27,31,33)(H,28,32,34)/t14-,15-/m1/s1
InChIKeyJPHNQYKVHYJUAY-HUUCEWRRSA-N
XLogP3.38
TPSA148.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide (CID 118444092) is N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide is O=C(Cc1ccccn1)Nc1nnc([C@@H]2CCC[C@@H](c3nnc(NC(=O)Cc4cnccn4)s3)C2)s1.
What is the InChIKey of N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?
The InChIKey is JPHNQYKVHYJUAY-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H23N9O2S2/c33-18(11-16-6-1-2-7-25-16)27-22-31-29-20(35-22)14-4-3-5-15(10-14)21-30-32-23(36-21)28-19(34)12-17-13-24-8-9-26-17/h1-2,6-9,13-15H,3-5,10-12H2,(H,27,31,33)(H,28,32,34)/t14-,15-/m1/s1.
What are the key properties of N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide?
N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide has a molecular weight of 521.63 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R,3R)-3-[5-[(2-pyrazin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 118444092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).