(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one

C24H25ClN6O2S — CID 68897169

IUPAC(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C24H25ClN6O2S/c1-2-3-19-24(32)31(12-15-4-5-17-18(10-15)27-14-28-23(17)26)9-8-30(19)13-16-11-20(33-29-16)21-6-7-22(25)34-21/h4-7,10-11,14,19H,2-3,8-9,12-13H2,1H3,(H2,26,27,28)/t19-/m0/s1
InChIKeyPJHHMKFNXFHLIH-IBGZPJMESA-N
MW497.02 g/mol
LogP4.59
Rot. Bonds7

About (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one (PubChem CID 68897169) has the molecular formula C24H25ClN6O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one
PubChem CID68897169
Molecular FormulaC24H25ClN6O2S
Molecular Weight497.02 g/mol
Exact Mass496.14
IUPAC Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C24H25ClN6O2S/c1-2-3-19-24(32)31(12-15-4-5-17-18(10-15)27-14-28-23(17)26)9-8-30(19)13-16-11-20(33-29-16)21-6-7-22(25)34-21/h4-7,10-11,14,19H,2-3,8-9,12-13H2,1H3,(H2,26,27,28)/t19-/m0/s1
InChIKeyPJHHMKFNXFHLIH-IBGZPJMESA-N
XLogP4.59
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one with MolForge

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Related Compounds

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)-1H-pyrazol-5-yl]methyl]-3-(methoxymethyl)piperazin-2-one
CID 87236594
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-propylpiperazin-2-one
CID 69027239
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one
CID 57025919
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-3-methylpiperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 158631002
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-3-ethylpiperazin-2-one
CID 69025389
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-6-methyl-3-propylpiperazin-2-one
CID 67015075
(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 139904196
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one
CID 69027210
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-benzyl-4-[(6-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54421385
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-(6-hydroxynaphthalene-2-carbonyl)-3-propylpiperazin-2-one
CID 67014712

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one?
The IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one (CID 68897169) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one.
What is the SMILES notation for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one?
The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one is CCC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one?
The InChIKey is PJHHMKFNXFHLIH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c1-2-3-19-24(32)31(12-15-4-5-17-18(10-15)27-14-28-23(17)26)9-8-30(19)13-16-11-20(33-29-16)21-6-7-22(25)34-21/h4-7,10-11,14,19H,2-3,8-9,12-13H2,1H3,(H2,26,27,28)/t19-/m0/s1.
What are the key properties of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one?
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one has a molecular weight of 497.02 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-propylpiperazin-2-one is sourced from PubChem (CID 68897169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).