(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

C17H21N5OS — CID 91792759

IUPAC(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCSc1ncc(C(=O)N2CCCN(Cc3ccncc3)CC2)cn1
InChIInChI=1S/C17H21N5OS/c1-24-17-19-11-15(12-20-17)16(23)22-8-2-7-21(9-10-22)13-14-3-5-18-6-4-14/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyYSNUDTMURBNWBZ-UHFFFAOYSA-N
MW343.46 g/mol
LogP1.94
Rot. Bonds4

About (2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 91792759) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is (2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID91792759
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCSc1ncc(C(=O)N2CCCN(Cc3ccncc3)CC2)cn1
InChIInChI=1S/C17H21N5OS/c1-24-17-19-11-15(12-20-17)16(23)22-8-2-7-21(9-10-22)13-14-3-5-18-6-4-14/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyYSNUDTMURBNWBZ-UHFFFAOYSA-N
XLogP1.94
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
[4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 138810371
1H-pyrazol-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 86284090
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703
(2-methylfuran-3-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70727890
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937
1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70737964
[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70787566
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856726
(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 52988481

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 91792759) is (2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is CSc1ncc(C(=O)N2CCCN(Cc3ccncc3)CC2)cn1.
What is the InChIKey of (2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is YSNUDTMURBNWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-24-17-19-11-15(12-20-17)16(23)22-8-2-7-21(9-10-22)13-14-3-5-18-6-4-14/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of (2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 343.46 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 91792759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).