2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile

C26H29FN6S — CID 166475174

IUPAC2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile
SMILESC=C1CC2=C(CCN1c1ccc(C#N)c(N)c1)N(C)C(c1ccc(N3CCCC(F)C3)nc1)S2
InChIInChI=1S/C26H29FN6S/c1-17-12-24-23(9-11-33(17)21-7-5-18(14-28)22(29)13-21)31(2)26(34-24)19-6-8-25(30-15-19)32-10-3-4-20(27)16-32/h5-8,13,15,20,26H,1,3-4,9-12,16,29H2,2H3
InChIKeyJMVPWVBSBJCVPM-UHFFFAOYSA-N
MW476.63 g/mol
LogP5.18
Rot. Bonds3

About 2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile

2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile (PubChem CID 166475174) has the molecular formula C26H29FN6S and a molecular weight of 476.63 g/mol. Its IUPAC name is 2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile
PubChem CID166475174
Molecular FormulaC26H29FN6S
Molecular Weight476.63 g/mol
Exact Mass476.22
IUPAC Name2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile
SMILESC=C1CC2=C(CCN1c1ccc(C#N)c(N)c1)N(C)C(c1ccc(N3CCCC(F)C3)nc1)S2
InChIInChI=1S/C26H29FN6S/c1-17-12-24-23(9-11-33(17)21-7-5-18(14-28)22(29)13-21)31(2)26(34-24)19-6-8-25(30-15-19)32-10-3-4-20(27)16-32/h5-8,13,15,20,26H,1,3-4,9-12,16,29H2,2H3
InChIKeyJMVPWVBSBJCVPM-UHFFFAOYSA-N
XLogP5.18
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile?
The IUPAC name of 2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile (CID 166475174) is 2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile.
What is the SMILES notation for 2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile?
The canonical SMILES for 2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile is C=C1CC2=C(CCN1c1ccc(C#N)c(N)c1)N(C)C(c1ccc(N3CCCC(F)C3)nc1)S2.
What is the InChIKey of 2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile?
The InChIKey is JMVPWVBSBJCVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6S/c1-17-12-24-23(9-11-33(17)21-7-5-18(14-28)22(29)13-21)31(2)26(34-24)19-6-8-25(30-15-19)32-10-3-4-20(27)16-32/h5-8,13,15,20,26H,1,3-4,9-12,16,29H2,2H3.
What are the key properties of 2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile?
2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile has a molecular weight of 476.63 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-3-methyl-7-methylidene-2,4,5,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]benzonitrile is sourced from PubChem (CID 166475174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).