1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile

C23H23N7S — CID 169207585

IUPAC1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile
SMILESCNc1cc(-n2ccc3cc(C#N)ccc32)ncc1-c1nnc(C2CCC(N)CC2)s1
InChIInChI=1S/C23H23N7S/c1-26-19-11-21(30-9-8-16-10-14(12-24)2-7-20(16)30)27-13-18(19)23-29-28-22(31-23)15-3-5-17(25)6-4-15/h2,7-11,13,15,17H,3-6,25H2,1H3,(H,26,27)
InChIKeyMJEAKVXSQFSIAH-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.44
Rot. Bonds4

About 1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile

1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile (PubChem CID 169207585) has the molecular formula C23H23N7S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile
PubChem CID169207585
Molecular FormulaC23H23N7S
Molecular Weight429.55 g/mol
Exact Mass429.17
IUPAC Name1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile
SMILESCNc1cc(-n2ccc3cc(C#N)ccc32)ncc1-c1nnc(C2CCC(N)CC2)s1
InChIInChI=1S/C23H23N7S/c1-26-19-11-21(30-9-8-16-10-14(12-24)2-7-20(16)30)27-13-18(19)23-29-28-22(31-23)15-3-5-17(25)6-4-15/h2,7-11,13,15,17H,3-6,25H2,1H3,(H,26,27)
InChIKeyMJEAKVXSQFSIAH-UHFFFAOYSA-N
XLogP4.44
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile?
The IUPAC name of 1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile (CID 169207585) is 1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile.
What is the SMILES notation for 1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile?
The canonical SMILES for 1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile is CNc1cc(-n2ccc3cc(C#N)ccc32)ncc1-c1nnc(C2CCC(N)CC2)s1.
What is the InChIKey of 1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile?
The InChIKey is MJEAKVXSQFSIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7S/c1-26-19-11-21(30-9-8-16-10-14(12-24)2-7-20(16)30)27-13-18(19)23-29-28-22(31-23)15-3-5-17(25)6-4-15/h2,7-11,13,15,17H,3-6,25H2,1H3,(H,26,27).
What are the key properties of 1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile?
1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile has a molecular weight of 429.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(4-aminocyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]indole-5-carbonitrile is sourced from PubChem (CID 169207585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).