1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

C19H31N3OS — CID 97373316

IUPAC1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1ccc(CN2CCC3(CC2)C(=O)N(CC(C)C)CCN3C)s1
InChIInChI=1S/C19H31N3OS/c1-15(2)13-22-12-11-20(4)19(18(22)23)7-9-21(10-8-19)14-17-6-5-16(3)24-17/h5-6,15H,7-14H2,1-4H3
InChIKeyMLFVGHKQHQWGNC-UHFFFAOYSA-N
MW349.54 g/mol
LogP2.82
Rot. Bonds4

About 1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97373316) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is 1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97373316
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC Name1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1ccc(CN2CCC3(CC2)C(=O)N(CC(C)C)CCN3C)s1
InChIInChI=1S/C19H31N3OS/c1-15(2)13-22-12-11-20(4)19(18(22)23)7-9-21(10-8-19)14-17-6-5-16(3)24-17/h5-6,15H,7-14H2,1-4H3
InChIKeyMLFVGHKQHQWGNC-UHFFFAOYSA-N
XLogP2.82
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Piperidyl-1-(2-thienylcarbonyl)piperidine-4-carboxamide
CID 687901
N-[(1-cyclopentyl-3-piperidinyl)methyl]-5-methyl-N-[2-(1-piperidinyl)ethyl]-2-thiophenecarboxamide
CID 24819019
1-[2,5-Dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 2950978
3-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-oxoethyl]-4-(3-methylbutyl)-2-piperazinone
CID 45181408
1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 47089988
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 53543248
3-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-oxoethyl]-4-(3-methyl-2-buten-1-yl)-2-piperazinone
CID 56898018
1-Methyl-4-(2-methylpropyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373312
(5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one
CID 97375554
1-[2-(Dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97493714
N,N-dimethyl-2-[2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]acetamide
CID 97493771
N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide
CID 97493776

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97373316) is 1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1ccc(CN2CCC3(CC2)C(=O)N(CC(C)C)CCN3C)s1.
What is the InChIKey of 1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is MLFVGHKQHQWGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-15(2)13-22-12-11-20(4)19(18(22)23)7-9-21(10-8-19)14-17-6-5-16(3)24-17/h5-6,15H,7-14H2,1-4H3.
What are the key properties of 1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 349.54 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylpropyl)-9-[(5-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97373316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).