(3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide

C22H29N5O2S — CID 95093090

IUPAC(3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CCCN(c2ccc(SCC(=O)Nc3cccc(C)c3)nn2)C1
InChIInChI=1S/C22H29N5O2S/c1-3-11-23-22(29)17-7-5-12-27(14-17)19-9-10-21(26-25-19)30-15-20(28)24-18-8-4-6-16(2)13-18/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3,(H,23,29)(H,24,28)/t17-/m0/s1
InChIKeyVAIIHAAATMVFNT-KRWDZBQOSA-N
MW427.57 g/mol
LogP3.26
Rot. Bonds8

About (3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide

(3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide (PubChem CID 95093090) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is (3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
PubChem CID95093090
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name(3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CCCN(c2ccc(SCC(=O)Nc3cccc(C)c3)nn2)C1
InChIInChI=1S/C22H29N5O2S/c1-3-11-23-22(29)17-7-5-12-27(14-17)19-9-10-21(26-25-19)30-15-20(28)24-18-8-4-6-16(2)13-18/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3,(H,23,29)(H,24,28)/t17-/m0/s1
InChIKeyVAIIHAAATMVFNT-KRWDZBQOSA-N
XLogP3.26
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide (CID 95093090) is (3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide is CCCNC(=O)[C@H]1CCCN(c2ccc(SCC(=O)Nc3cccc(C)c3)nn2)C1.
What is the InChIKey of (3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide?
The InChIKey is VAIIHAAATMVFNT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-3-11-23-22(29)17-7-5-12-27(14-17)19-9-10-21(26-25-19)30-15-20(28)24-18-8-4-6-16(2)13-18/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3,(H,23,29)(H,24,28)/t17-/m0/s1.
What are the key properties of (3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide?
(3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide is sourced from PubChem (CID 95093090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).