6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile

C24H26N6O4S — CID 53374061

IUPAC6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile
SMILESC[C@H](O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCO4)nc3c(N)nccc32)CC1
InChIInChI=1S/C24H26N6O4S/c1-14(31)23(32)29-7-3-15(4-8-29)5-9-30-17-2-6-27-22(26)21(17)28-24(30)35-20-11-19-18(33-13-34-19)10-16(20)12-25/h2,6,10-11,14-15,31H,3-5,7-9,13H2,1H3,(H2,26,27)/t14-/m0/s1
InChIKeyZXVXOUITQNJCKD-AWEZNQCLSA-N
MW494.58 g/mol
LogP2.77
Rot. Bonds6

About 6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile

6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile (PubChem CID 53374061) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is 6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile
PubChem CID53374061
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Name6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile
SMILESC[C@H](O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCO4)nc3c(N)nccc32)CC1
InChIInChI=1S/C24H26N6O4S/c1-14(31)23(32)29-7-3-15(4-8-29)5-9-30-17-2-6-27-22(26)21(17)28-24(30)35-20-11-19-18(33-13-34-19)10-16(20)12-25/h2,6,10-11,14-15,31H,3-5,7-9,13H2,1H3,(H2,26,27)/t14-/m0/s1
InChIKeyZXVXOUITQNJCKD-AWEZNQCLSA-N
XLogP2.77
TPSA139.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile?
The IUPAC name of 6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile (CID 53374061) is 6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile.
What is the SMILES notation for 6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile?
The canonical SMILES for 6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile is C[C@H](O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3C#N)OCO4)nc3c(N)nccc32)CC1.
What is the InChIKey of 6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile?
The InChIKey is ZXVXOUITQNJCKD-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-14(31)23(32)29-7-3-15(4-8-29)5-9-30-17-2-6-27-22(26)21(17)28-24(30)35-20-11-19-18(33-13-34-19)10-16(20)12-25/h2,6,10-11,14-15,31H,3-5,7-9,13H2,1H3,(H2,26,27)/t14-/m0/s1.
What are the key properties of 6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile?
6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile has a molecular weight of 494.58 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-1-[2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile is sourced from PubChem (CID 53374061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).