(2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one

C25H29N5O4S — CID 145047941

IUPAC(2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESC=Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCC1CCN(C(=O)[C@H](C)O)CC1)OCO2
InChIInChI=1S/C25H29N5O4S/c1-3-17-12-19-20(34-14-33-19)13-21(17)35-25-28-22-18(4-8-27-23(22)26)30(25)11-7-16-5-9-29(10-6-16)24(32)15(2)31/h3-4,8,12-13,15-16,31H,1,5-7,9-11,14H2,2H3,(H2,26,27)/t15-/m0/s1
InChIKeyRKOKSRZSNRPOIR-HNNXBMFYSA-N
MW495.61 g/mol
LogP3.55
Rot. Bonds7

About (2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 145047941) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID145047941
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name(2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESC=Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCC1CCN(C(=O)[C@H](C)O)CC1)OCO2
InChIInChI=1S/C25H29N5O4S/c1-3-17-12-19-20(34-14-33-19)13-21(17)35-25-28-22-18(4-8-27-23(22)26)30(25)11-7-16-5-9-29(10-6-16)24(32)15(2)31/h3-4,8,12-13,15-16,31H,1,5-7,9-11,14H2,2H3,(H2,26,27)/t15-/m0/s1
InChIKeyRKOKSRZSNRPOIR-HNNXBMFYSA-N
XLogP3.55
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one with MolForge

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Related Compounds

6-[6-Amino-9-[2-(1-formylpiperidin-4-yl)ethyl]purin-8-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile
CID 71451644
1-(2-(Neopentylamino)ethyl)-2-(6-vinylbenzo[d][1,3]dioxol-5-ylthio)-1h-imidazo[4,5-c]pyridin-4-amine
CID 25069566
2-(6-Ethylbenzo[d][1,3]dioxol-5-ylthio)-1-(2-(neopentylamino)ethyl)-1h-imidazo[4,5-c]pyridin-4-amine
CID 25069567
6-(4-Amino-1-(2-(neopentylamino)ethyl)-1h-imidazo[4,5-c]pyridin-2-ylthio)benzo[d][1,3]dioxole-5-carbonitrile
CID 25069571
2-[(6-Iodo-1,3-benzodioxol-5-yl)sulfanyl]-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-4-amine
CID 25073666
N-[2-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]acetamide
CID 25073974
N-[3-[4-amino-2-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]acetamide
CID 25073976
n-(4-(4-Amino-2-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-1h-imidazo[4,5-c]pyridin-1-yl)butyl)acetamide
CID 25074285
2-(6-Tert-butylbenzo[d][1,3]dioxol-5-ylthio)-1-(2-(neopentylamino)ethyl)-1h-imidazo[4,5-c]pyridin-4-amine
CID 25069568
1-[2-(2,2-Dimethylpropylamino)ethyl]-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
CID 59808752
1-[2-(2,2-Dimethylpropylamino)ethyl]-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine
CID 25069887
1-[4-[2-[4-Amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 53374060

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 145047941) is (2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one is C=Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCC1CCN(C(=O)[C@H](C)O)CC1)OCO2.
What is the InChIKey of (2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is RKOKSRZSNRPOIR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-3-17-12-19-20(34-14-33-19)13-21(17)35-25-28-22-18(4-8-27-23(22)26)30(25)11-7-16-5-9-29(10-6-16)24(32)15(2)31/h3-4,8,12-13,15-16,31H,1,5-7,9-11,14H2,2H3,(H2,26,27)/t15-/m0/s1.
What are the key properties of (2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 495.61 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[4-amino-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 145047941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).