N-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide

C27H27N5O2S — CID 89215408

IUPACN-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@H]4NC(=O)c3ccccn3)s2)cc1N
InChIInChI=1S/C27H27N5O2S/c1-16(2)34-24-13-12-17(15-21(24)28)26-31-32-27(35-26)20-9-5-8-19-18(20)7-6-11-22(19)30-25(33)23-10-3-4-14-29-23/h3-5,8-10,12-16,22H,6-7,11,28H2,1-2H3,(H,30,33)/t22-/m1/s1
InChIKeyJNJZCDTXVJRAQW-JOCHJYFZSA-N
MW485.61 g/mol
LogP5.44
Rot. Bonds6

About N-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide

N-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide (PubChem CID 89215408) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide
PubChem CID89215408
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC NameN-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@H]4NC(=O)c3ccccn3)s2)cc1N
InChIInChI=1S/C27H27N5O2S/c1-16(2)34-24-13-12-17(15-21(24)28)26-31-32-27(35-26)20-9-5-8-19-18(20)7-6-11-22(19)30-25(33)23-10-3-4-14-29-23/h3-5,8-10,12-16,22H,6-7,11,28H2,1-2H3,(H,30,33)/t22-/m1/s1
InChIKeyJNJZCDTXVJRAQW-JOCHJYFZSA-N
XLogP5.44
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide (CID 89215408) is N-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCC[C@H]4NC(=O)c3ccccn3)s2)cc1N.
What is the InChIKey of N-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide?
The InChIKey is JNJZCDTXVJRAQW-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-16(2)34-24-13-12-17(15-21(24)28)26-31-32-27(35-26)20-9-5-8-19-18(20)7-6-11-22(19)30-25(33)23-10-3-4-14-29-23/h3-5,8-10,12-16,22H,6-7,11,28H2,1-2H3,(H,30,33)/t22-/m1/s1.
What are the key properties of N-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide?
N-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-5-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 89215408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).