(3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one

C30H32ClN8OS+ — CID 57194685

IUPAC(3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one
SMILESC[C@H]1C(=O)[N+](Cc2ccc3c(N)ncnc3c2)(Cc2ccc3c(N)ncnc3c2)CCN1CCCc1ccc(Cl)s1
InChIInChI=1S/C30H32ClN8OS/c1-19-30(40)39(12-11-38(19)10-2-3-22-6-9-27(31)41-22,15-20-4-7-23-25(13-20)34-17-36-28(23)32)16-21-5-8-24-26(14-21)35-18-37-29(24)33/h4-9,13-14,17-19H,2-3,10-12,15-16H2,1H3,(H2,32,34,36)(H2,33,35,37)/q+1/t19-/m0/s1
InChIKeyIWGUGBJEXQXNCE-IBGZPJMESA-N
MW588.16 g/mol
LogP4.83
Rot. Bonds8

About (3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one

(3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one (PubChem CID 57194685) has the molecular formula C30H32ClN8OS+ and a molecular weight of 588.16 g/mol. Its IUPAC name is (3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one.

Molecular Properties

Compound Name(3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one
PubChem CID57194685
Molecular FormulaC30H32ClN8OS+
Molecular Weight588.16 g/mol
Exact Mass587.21
IUPAC Name(3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one
SMILESC[C@H]1C(=O)[N+](Cc2ccc3c(N)ncnc3c2)(Cc2ccc3c(N)ncnc3c2)CCN1CCCc1ccc(Cl)s1
InChIInChI=1S/C30H32ClN8OS/c1-19-30(40)39(12-11-38(19)10-2-3-22-6-9-27(31)41-22,15-20-4-7-23-25(13-20)34-17-36-28(23)32)16-21-5-8-24-26(14-21)35-18-37-29(24)33/h4-9,13-14,17-19H,2-3,10-12,15-16H2,1H3,(H2,32,34,36)(H2,33,35,37)/q+1/t19-/m0/s1
InChIKeyIWGUGBJEXQXNCE-IBGZPJMESA-N
XLogP4.83
TPSA123.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.16
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-Amino-quinazolin-7-ylmethyl)-4-(6-chloro-benzo[b]thiophene-2-sulfonyl)-piperazin-2-one
CID 44384198
4-(4-Amino-quinazolin-7-ylmethyl)-1-(6-chloro-benzo[b]thiophene-2-sulfonyl)-piperazin-2-one
CID 44374066
1-(4-Amino-quinazolin-7-ylmethyl)-4-(5-chloro-benzothiazol-2-ylmethyl)-piperazin-2-one
CID 44383764
1-[(4-Aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1,3-benzothiazol-2-yl)methyl]piperazin-2-one
CID 44383975
2-[[2-chloro-3-(2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]carbamoylamino]-N-[3-[methyl-[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]propyl]acetamide
CID 137348361
1-[(4-aminoquinazolin-7-yl)methyl]-3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enyl]amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 21708476
1-[(4-Aminoquinazolin-7-yl)methyl]-4-[(4-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 53898712
1-[(4-Aminoquinazolin-7-yl)methyl]-4-[(6-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54324576
1-[(4-Aminoquinazolin-7-yl)methyl]-4-[(6-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54548913
1-[(4-Aminoquinazolin-7-yl)methyl]-4-[(4-chloro-5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54552990
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-3-[3-(5-chlorothiophen-2-yl)prop-2-enylamino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 70069371
1-[2-(4-Aminoquinazolin-7-yl)-1-(4-chloro-5-fluoro-1-benzothiophen-2-yl)ethyl]piperazin-2-one
CID 70069987

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one?
The IUPAC name of (3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one (CID 57194685) is (3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one.
What is the SMILES notation for (3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one?
The canonical SMILES for (3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one is C[C@H]1C(=O)[N+](Cc2ccc3c(N)ncnc3c2)(Cc2ccc3c(N)ncnc3c2)CCN1CCCc1ccc(Cl)s1.
What is the InChIKey of (3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one?
The InChIKey is IWGUGBJEXQXNCE-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32ClN8OS/c1-19-30(40)39(12-11-38(19)10-2-3-22-6-9-27(31)41-22,15-20-4-7-23-25(13-20)34-17-36-28(23)32)16-21-5-8-24-26(14-21)35-18-37-29(24)33/h4-9,13-14,17-19H,2-3,10-12,15-16H2,1H3,(H2,32,34,36)(H2,33,35,37)/q+1/t19-/m0/s1.
What are the key properties of (3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one?
(3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one has a molecular weight of 588.16 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one is sourced from PubChem (CID 57194685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).