N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide

C22H21N5O4S — CID 53336001

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide
SMILESO=C(Nc1ccsc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cnccn1
InChIInChI=1S/C22H21N5O4S/c28-21(17-12-23-4-5-24-17)25-16-3-10-32-20(16)22(29)27-8-6-26(7-9-27)13-15-1-2-18-19(11-15)31-14-30-18/h1-5,10-12H,6-9,13-14H2,(H,25,28)
InChIKeySEDCWEJFRCQLPY-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.48
Rot. Bonds5

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide (PubChem CID 53336001) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide
PubChem CID53336001
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide
SMILESO=C(Nc1ccsc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cnccn1
InChIInChI=1S/C22H21N5O4S/c28-21(17-12-23-4-5-24-17)25-16-3-10-32-20(16)22(29)27-8-6-26(7-9-27)13-15-1-2-18-19(11-15)31-14-30-18/h1-5,10-12H,6-9,13-14H2,(H,25,28)
InChIKeySEDCWEJFRCQLPY-UHFFFAOYSA-N
XLogP2.48
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]pyrazine-2-carboxamide
CID 71788484
N-[2-(4-methylpiperazine-1-carbonyl)thiophen-3-yl]pyrazine-2-carboxamide
CID 53335996
N-[2-[4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide
CID 53336035
N-[2-(4-carbamoylpiperidine-1-carbonyl)thiophen-3-yl]pyrazine-2-carboxamide
CID 53335990
N-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide
CID 53336004
N-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide
CID 53336010
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109201545
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
CID 90506048
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71142543
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 18077783

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide (CID 53336001) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide is O=C(Nc1ccsc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cnccn1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide?
The InChIKey is SEDCWEJFRCQLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c28-21(17-12-23-4-5-24-17)25-16-3-10-32-20(16)22(29)27-8-6-26(7-9-27)13-15-1-2-18-19(11-15)31-14-30-18/h1-5,10-12H,6-9,13-14H2,(H,25,28).
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]thiophen-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 53336001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).