(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)

C25H22ClF6N7O5S2 — CID 158631002

About (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)

(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) (PubChem CID 158631002) has the molecular formula C25H22ClF6N7O5S2 and a molecular weight of 714.07 g/mol. Its IUPAC name is (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).

Molecular Properties

• Compound Name: (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)
• PubChem CID: 158631002
• Molecular Formula: C25H22ClF6N7O5S2
• Molecular Weight: 714.07 g/mol
• Exact Mass: 713.07
• IUPAC Name: (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)
• SMILES: C[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1Cc1nnc(-c2ccc(Cl)s2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H20ClN7OS2.2C2HF3O2/c1-12-21(30)29(9-13-2-3-14-15(8-13)24-11-25-19(14)23)7-6-28(12)10-18-26-27-20(32-18)16-4-5-17(22)31-16;2*3-2(4,5)1(6)7/h2-5,8,11-12H,6-7,9-10H2,1H3,(H2,23,24,25);2*(H,6,7)/t12-;;/m0../s1
• InChIKey: FCDDOSASZFZHST-LTCKWSDVSA-N
• XLogP: 4.94
• TPSA: 175.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.07
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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)?

The IUPAC name of (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) is (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).

What is the SMILES notation for (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)?

The canonical SMILES for (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) is C[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1Cc1nnc(-c2ccc(Cl)s2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (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)?

The InChIKey is FCDDOSASZFZHST-LTCKWSDVSA-N. The full InChI is InChI=1S/C21H20ClN7OS2.2C2HF3O2/c1-12-21(30)29(9-13-2-3-14-15(8-13)24-11-25-19(14)23)7-6-28(12)10-18-26-27-20(32-18)16-4-5-17(22)31-16;2*3-2(4,5)1(6)7/h2-5,8,11-12H,6-7,9-10H2,1H3,(H2,23,24,25);2*(H,6,7)/t12-;;/m0../s1.

What are the key properties of (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)?

(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) has a molecular weight of 714.07 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 11 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)-1,3,4-thiadiazol-2-yl]methyl]-3-methylpiperazin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158631002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).