2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol

C20H25N5O2S2 — CID 167336948

IUPAC2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCC(N=S(N)(=O)c1cnc(C(C)(C)O)s1)Nc1nc2ccccc2c2c1CCC2
InChIInChI=1S/C20H25N5O2S2/c1-12(25-29(21,27)17-11-22-19(28-17)20(2,3)26)23-18-15-9-6-8-13(15)14-7-4-5-10-16(14)24-18/h4-5,7,10-12,26H,6,8-9H2,1-3H3,(H,23,24)(H2,21,25,27)
InChIKeyCKGJFJTWEGASRW-UHFFFAOYSA-N
MW431.59 g/mol
LogP3.57
Rot. Bonds5

About 2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol

2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 167336948) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol
PubChem CID167336948
Molecular FormulaC20H25N5O2S2
Molecular Weight431.59 g/mol
Exact Mass431.14
IUPAC Name2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCC(N=S(N)(=O)c1cnc(C(C)(C)O)s1)Nc1nc2ccccc2c2c1CCC2
InChIInChI=1S/C20H25N5O2S2/c1-12(25-29(21,27)17-11-22-19(28-17)20(2,3)26)23-18-15-9-6-8-13(15)14-7-4-5-10-16(14)24-18/h4-5,7,10-12,26H,6,8-9H2,1-3H3,(H,23,24)(H2,21,25,27)
InChIKeyCKGJFJTWEGASRW-UHFFFAOYSA-N
XLogP3.57
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol (CID 167336948) is 2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol is CC(N=S(N)(=O)c1cnc(C(C)(C)O)s1)Nc1nc2ccccc2c2c1CCC2.
What is the InChIKey of 2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol?
The InChIKey is CKGJFJTWEGASRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-12(25-29(21,27)17-11-22-19(28-17)20(2,3)26)23-18-15-9-6-8-13(15)14-7-4-5-10-16(14)24-18/h4-5,7,10-12,26H,6,8-9H2,1-3H3,(H,23,24)(H2,21,25,27).
What are the key properties of 2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol?
2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 431.59 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[S-amino-N-[1-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-ylamino)ethyl]sulfonimidoyl]-1,3-thiazol-2-yl]propan-2-ol is sourced from PubChem (CID 167336948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).