1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile

C26H30N4O3S2 — CID 6317465

IUPAC1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
SMILESCCCCn1c(N2CCC(C)CC2)c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C26H30N4O3S2/c1-4-5-10-29-23(28-11-8-17(2)9-12-28)20(18(3)21(15-27)24(29)31)14-22-25(32)30(26(34)35-22)16-19-7-6-13-33-19/h6-7,13-14,17H,4-5,8-12,16H2,1-3H3/b22-14-
InChIKeyWOVOSQYHLGUKJG-HMAPJEAMSA-N
MW510.69 g/mol
LogP5.06
Rot. Bonds7

About 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile

1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 6317465) has the molecular formula C26H30N4O3S2 and a molecular weight of 510.69 g/mol. Its IUPAC name is 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
PubChem CID6317465
Molecular FormulaC26H30N4O3S2
Molecular Weight510.69 g/mol
Exact Mass510.18
IUPAC Name1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
SMILESCCCCn1c(N2CCC(C)CC2)c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C26H30N4O3S2/c1-4-5-10-29-23(28-11-8-17(2)9-12-28)20(18(3)21(15-27)24(29)31)14-22-25(32)30(26(34)35-22)16-19-7-6-13-33-19/h6-7,13-14,17H,4-5,8-12,16H2,1-3H3/b22-14-
InChIKeyWOVOSQYHLGUKJG-HMAPJEAMSA-N
XLogP5.06
TPSA82.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 23430306
1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 23430382
1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 6317968
6-(4-benzylpiperazin-1-yl)-1-butyl-5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 5266653
1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 5266412
1-butyl-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 5266459
1-butyl-5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 23430292
5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile
CID 6317024
5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile
CID 5266009
1-ethyl-5-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 5264697
1-butyl-5-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 5266464
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 23430040

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (CID 6317465) is 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCC(C)CC2)c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?
The InChIKey is WOVOSQYHLGUKJG-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H30N4O3S2/c1-4-5-10-29-23(28-11-8-17(2)9-12-28)20(18(3)21(15-27)24(29)31)14-22-25(32)30(26(34)35-22)16-19-7-6-13-33-19/h6-7,13-14,17H,4-5,8-12,16H2,1-3H3/b22-14-.
What are the key properties of 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?
1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 510.69 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6317465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).