2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide

C26H28ClN8O3S2+ — CID 171722787

IUPAC2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide
SMILESCOCCn1cnc2ccc(Sc3c[n+](C(N)=O)c(N4CCC5(CC4)Cc4scnc4[C@H]5N)cn3)c(Cl)c2c1=O
InChIInChI=1S/C26H27ClN8O3S2/c1-38-9-8-34-13-31-15-2-3-16(21(27)20(15)24(34)36)40-18-12-35(25(29)37)19(11-30-18)33-6-4-26(5-7-33)10-17-22(23(26)28)32-14-39-17/h2-3,11-14,23H,4-10,28H2,1H3,(H-,29,37)/p+1/t23-/m1/s1
InChIKeyBYYOKFBYJARHGJ-HSZRJFAPSA-O
MW600.15 g/mol
LogP2.76
Rot. Bonds6

About 2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide

2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide (PubChem CID 171722787) has the molecular formula C26H28ClN8O3S2+ and a molecular weight of 600.15 g/mol. Its IUPAC name is 2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide.

Molecular Properties

Compound Name2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide
PubChem CID171722787
Molecular FormulaC26H28ClN8O3S2+
Molecular Weight600.15 g/mol
Exact Mass599.14
IUPAC Name2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide
SMILESCOCCn1cnc2ccc(Sc3c[n+](C(N)=O)c(N4CCC5(CC4)Cc4scnc4[C@H]5N)cn3)c(Cl)c2c1=O
InChIInChI=1S/C26H27ClN8O3S2/c1-38-9-8-34-13-31-15-2-3-16(21(27)20(15)24(34)36)40-18-12-35(25(29)37)19(11-30-18)33-6-4-26(5-7-33)10-17-22(23(26)28)32-14-39-17/h2-3,11-14,23H,4-10,28H2,1H3,(H-,29,37)/p+1/t23-/m1/s1
InChIKeyBYYOKFBYJARHGJ-HSZRJFAPSA-O
XLogP2.76
TPSA146.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.15
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide?
The IUPAC name of 2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide (CID 171722787) is 2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide.
What is the SMILES notation for 2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide?
The canonical SMILES for 2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide is COCCn1cnc2ccc(Sc3c[n+](C(N)=O)c(N4CCC5(CC4)Cc4scnc4[C@H]5N)cn3)c(Cl)c2c1=O.
What is the InChIKey of 2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide?
The InChIKey is BYYOKFBYJARHGJ-HSZRJFAPSA-O. The full InChI is InChI=1S/C26H27ClN8O3S2/c1-38-9-8-34-13-31-15-2-3-16(21(27)20(15)24(34)36)40-18-12-35(25(29)37)19(11-30-18)33-6-4-26(5-7-33)10-17-22(23(26)28)32-14-39-17/h2-3,11-14,23H,4-10,28H2,1H3,(H-,29,37)/p+1/t23-/m1/s1.
What are the key properties of 2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide?
2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide has a molecular weight of 600.15 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-5-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-1-ium-1-carboxamide is sourced from PubChem (CID 171722787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).