2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide

C25H35N5O3S — CID 142414032

IUPAC2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide
SMILESCC(C)CCC(c1ccc2c(c1)OCC2)N1CCN(c2ncc(C(=O)N=S(C)(C)=O)cn2)CC1
InChIInChI=1S/C25H35N5O3S/c1-18(2)5-8-22(20-7-6-19-9-14-33-23(19)15-20)29-10-12-30(13-11-29)25-26-16-21(17-27-25)24(31)28-34(3,4)32/h6-7,15-18,22H,5,8-14H2,1-4H3
InChIKeyUKIAKXLZOUJQPZ-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.58
Rot. Bonds7

About 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide

2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide (PubChem CID 142414032) has the molecular formula C25H35N5O3S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide
PubChem CID142414032
Molecular FormulaC25H35N5O3S
Molecular Weight485.65 g/mol
Exact Mass485.25
IUPAC Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide
SMILESCC(C)CCC(c1ccc2c(c1)OCC2)N1CCN(c2ncc(C(=O)N=S(C)(C)=O)cn2)CC1
InChIInChI=1S/C25H35N5O3S/c1-18(2)5-8-22(20-7-6-19-9-14-33-23(19)15-20)29-10-12-30(13-11-29)25-26-16-21(17-27-25)24(31)28-34(3,4)32/h6-7,15-18,22H,5,8-14H2,1-4H3
InChIKeyUKIAKXLZOUJQPZ-UHFFFAOYSA-N
XLogP3.58
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide with MolForge

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Related Compounds

[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
CID 153306256
[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
CID 142414040
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane
CID 142414088
3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol
CID 130366453
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane
CID 142413984
1-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]cyclohexan-1-ol
CID 130366543
1-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]ethanone
CID 163921624
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-5,7-dihydropyrrolo[3,2-d]pyrimidin-6-one
CID 130376815
1-[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethanone
CID 130376924
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde
CID 166989736
[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 130377210
CID 167102161
CID 167102161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide (CID 142414032) is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide is CC(C)CCC(c1ccc2c(c1)OCC2)N1CCN(c2ncc(C(=O)N=S(C)(C)=O)cn2)CC1.
What is the InChIKey of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide?
The InChIKey is UKIAKXLZOUJQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-18(2)5-8-22(20-7-6-19-9-14-33-23(19)15-20)29-10-12-30(13-11-29)25-26-16-21(17-27-25)24(31)28-34(3,4)32/h6-7,15-18,22H,5,8-14H2,1-4H3.
What are the key properties of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide?
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide is sourced from PubChem (CID 142414032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).