azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone

C21H24N4OS2 — CID 99805808

IUPACazepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone
SMILESCC1=C(C(=O)N2CCCCCC2)[C@H](c2nc(-c3ccccc3)cs2)NC(=S)N1
InChIInChI=1S/C21H24N4OS2/c1-14-17(20(26)25-11-7-2-3-8-12-25)18(24-21(27)22-14)19-23-16(13-28-19)15-9-5-4-6-10-15/h4-6,9-10,13,18H,2-3,7-8,11-12H2,1H3,(H2,22,24,27)/t18-/m1/s1
InChIKeyIJMJDOITPKTCKH-GOSISDBHSA-N
MW412.58 g/mol
LogP4.01
Rot. Bonds3

About azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone

azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone (PubChem CID 99805808) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone
PubChem CID99805808
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Nameazepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone
SMILESCC1=C(C(=O)N2CCCCCC2)[C@H](c2nc(-c3ccccc3)cs2)NC(=S)N1
InChIInChI=1S/C21H24N4OS2/c1-14-17(20(26)25-11-7-2-3-8-12-25)18(24-21(27)22-14)19-23-16(13-28-19)15-9-5-4-6-10-15/h4-6,9-10,13,18H,2-3,7-8,11-12H2,1H3,(H2,22,24,27)/t18-/m1/s1
InChIKeyIJMJDOITPKTCKH-GOSISDBHSA-N
XLogP4.01
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone?
The IUPAC name of azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone (CID 99805808) is azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone is CC1=C(C(=O)N2CCCCCC2)[C@H](c2nc(-c3ccccc3)cs2)NC(=S)N1.
What is the InChIKey of azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone?
The InChIKey is IJMJDOITPKTCKH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-14-17(20(26)25-11-7-2-3-8-12-25)18(24-21(27)22-14)19-23-16(13-28-19)15-9-5-4-6-10-15/h4-6,9-10,13,18H,2-3,7-8,11-12H2,1H3,(H2,22,24,27)/t18-/m1/s1.
What are the key properties of azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone?
azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone has a molecular weight of 412.58 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(4R)-6-methyl-4-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]methanone is sourced from PubChem (CID 99805808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).