N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide

C24H24N4O4S2 — CID 17397772

IUPACN-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ncccc1C(=O)N1CCN(Cc2cccs2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H24N4O4S2/c29-22(26-17-5-6-20-21(13-17)32-16-31-20)15-34-23-19(4-1-7-25-23)24(30)28-10-8-27(9-11-28)14-18-3-2-12-33-18/h1-7,12-13H,8-11,14-16H2,(H,26,29)
InChIKeySDVMWCKHHXNEDZ-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.56
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide (PubChem CID 17397772) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide
PubChem CID17397772
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ncccc1C(=O)N1CCN(Cc2cccs2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H24N4O4S2/c29-22(26-17-5-6-20-21(13-17)32-16-31-20)15-34-23-19(4-1-7-25-23)24(30)28-10-8-27(9-11-28)14-18-3-2-12-33-18/h1-7,12-13H,8-11,14-16H2,(H,26,29)
InChIKeySDVMWCKHHXNEDZ-UHFFFAOYSA-N
XLogP3.56
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 4795088
methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 42965935
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 55405219
N-[3-(azepan-1-yl)propyl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 55336592
[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-pyridinyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 35349967
propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate
CID 56550970
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 2424164
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2-phenylethyl)pyridine-3-carboxamide
CID 55334512
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 4842158
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 26006845
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501758
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-cyclopropylethyl]pyridine-3-carboxamide
CID 41131010

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide (CID 17397772) is N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide is O=C(CSc1ncccc1C(=O)N1CCN(Cc2cccs2)CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is SDVMWCKHHXNEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c29-22(26-17-5-6-20-21(13-17)32-16-31-20)15-34-23-19(4-1-7-25-23)24(30)28-10-8-27(9-11-28)14-18-3-2-12-33-18/h1-7,12-13H,8-11,14-16H2,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 496.61 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 17397772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).