3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide

C25H25N7O3S — CID 118114613

IUPAC3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc5ncsc5c4)n3)C2)cc1
InChIInChI=1S/C25H25N7O3S/c1-35-18-7-4-15(5-8-18)25(34)30-17-3-2-10-32(13-17)21-12-27-22(23(26)33)24(31-21)29-16-6-9-19-20(11-16)36-14-28-19/h4-9,11-12,14,17H,2-3,10,13H2,1H3,(H2,26,33)(H,29,31)(H,30,34)/t17-/m1/s1
InChIKeyZWLDIDDDVGQBAX-QGZVFWFLSA-N
MW503.59 g/mol
LogP3.34
Rot. Bonds7

About 3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide

3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118114613) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID118114613
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc5ncsc5c4)n3)C2)cc1
InChIInChI=1S/C25H25N7O3S/c1-35-18-7-4-15(5-8-18)25(34)30-17-3-2-10-32(13-17)21-12-27-22(23(26)33)24(31-21)29-16-6-9-19-20(11-16)36-14-28-19/h4-9,11-12,14,17H,2-3,10,13H2,1H3,(H2,26,33)(H,29,31)(H,30,34)/t17-/m1/s1
InChIKeyZWLDIDDDVGQBAX-QGZVFWFLSA-N
XLogP3.34
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (CID 118114613) is 3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is COc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc5ncsc5c4)n3)C2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is ZWLDIDDDVGQBAX-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-35-18-7-4-15(5-8-18)25(34)30-17-3-2-10-32(13-17)21-12-27-22(23(26)33)24(31-21)29-16-6-9-19-20(11-16)36-14-28-19/h4-9,11-12,14,17H,2-3,10,13H2,1H3,(H2,26,33)(H,29,31)(H,30,34)/t17-/m1/s1.
What are the key properties of 3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 503.59 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-ylamino)-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118114613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).