6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine

C30H55N3S2 — CID 167134893

IUPAC6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine
SMILESC/C=C\SC(C)(C)C(CCN)CC(C)C(CCCC)(CCCC)c1cnc(C2CCN(C)CC2)s1
InChIInChI=1S/C30H55N3S2/c1-8-11-16-30(17-12-9-2,24(4)22-26(13-18-31)29(5,6)34-21-10-3)27-23-32-28(35-27)25-14-19-33(7)20-15-25/h10,21,23-26H,8-9,11-20,22,31H2,1-7H3/b21-10-
InChIKeyXHEAFZAFAQMDDG-FBHDLOMBSA-N
MW521.93 g/mol
LogP8.61
Rot. Bonds16

About 6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine

6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine (PubChem CID 167134893) has the molecular formula C30H55N3S2 and a molecular weight of 521.93 g/mol. Its IUPAC name is 6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine.

Molecular Properties

Compound Name6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine
PubChem CID167134893
Molecular FormulaC30H55N3S2
Molecular Weight521.93 g/mol
Exact Mass521.38
IUPAC Name6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine
SMILESC/C=C\SC(C)(C)C(CCN)CC(C)C(CCCC)(CCCC)c1cnc(C2CCN(C)CC2)s1
InChIInChI=1S/C30H55N3S2/c1-8-11-16-30(17-12-9-2,24(4)22-26(13-18-31)29(5,6)34-21-10-3)27-23-32-28(35-27)25-14-19-33(7)20-15-25/h10,21,23-26H,8-9,11-20,22,31H2,1-7H3/b21-10-
InChIKeyXHEAFZAFAQMDDG-FBHDLOMBSA-N
XLogP8.61
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.93
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine with MolForge

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Related Compounds

5-(2-Fluoro-2-piperidin-3-ylpropyl)-1,3-thiazole
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2-Tert-butyl-5-(4-tert-butylcyclohexyl)-1,3-thiazole
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[5-[(1R,4R)-1,2,4-trimethylcyclohexyl]-1,3-thiazol-2-yl]methanamine
CID 70998318
2-Methyl-5-(3,4,4-trimethylpentyl)-1,3-thiazole
CID 71101010
5-(4-Tert-butylcyclohexyl)-2-methyl-1,3-thiazole
CID 89949496
2-Ethenyl-5-(7-methyltridecan-7-yl)-1,3-thiazole
CID 129028344
[5-(6,6-Dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine
CID 130239565
5-[4-Methyl-4-(2-propan-2-ylcyclopropyl)pentan-2-yl]-2-propan-2-yl-1,3-thiazole
CID 130317375
5-[4-(2-Ethylcyclopropyl)-4-methylpentan-2-yl]-2-propan-2-yl-1,3-thiazole
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2-[2-(2-Hexyl-2-methylnonyl)sulfanylethyl]-5-(5-methyldodecan-5-yl)-1,3-thiazole
CID 139320265
5-Hexyl-2-(4-methyldecan-5-yl)-1,3-thiazole
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Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine?
The IUPAC name of 6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine (CID 167134893) is 6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine.
What is the SMILES notation for 6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine?
The canonical SMILES for 6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine is C/C=C\SC(C)(C)C(CCN)CC(C)C(CCCC)(CCCC)c1cnc(C2CCN(C)CC2)s1.
What is the InChIKey of 6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine?
The InChIKey is XHEAFZAFAQMDDG-FBHDLOMBSA-N. The full InChI is InChI=1S/C30H55N3S2/c1-8-11-16-30(17-12-9-2,24(4)22-26(13-18-31)29(5,6)34-21-10-3)27-23-32-28(35-27)25-14-19-33(7)20-15-25/h10,21,23-26H,8-9,11-20,22,31H2,1-7H3/b21-10-.
What are the key properties of 6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine?
6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine has a molecular weight of 521.93 g/mol, XLogP of 8.61, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine is sourced from PubChem (CID 167134893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).