CID 173495558

C23H26N5O5S- — CID 173495558

IUPAC—
SMILESCCOC(=O)/N=[S-](=O)/c1ccc(Nc2ncc(-c3cccc(OC)c3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C23H26N5O5S/c1-4-33-23(30)28-34(31)19-10-8-17(9-11-19)26-22-24-13-20(21(27-22)25-15(2)14-29)16-6-5-7-18(12-16)32-3/h5-13,15,29H,4,14H2,1-3H3,(H2,24,25,26,27)/q-1/t15-/m1/s1
InChIKeyNKPFRCPJLSNVSG-OAHLLOKOSA-N
MW484.56 g/mol
LogP4.35
Rot. Bonds9

About CID 173495558

CID 173495558 (PubChem CID 173495558) has the molecular formula C23H26N5O5S- and a molecular weight of 484.56 g/mol.

Molecular Properties

Compound NameCID 173495558
PubChem CID173495558
Molecular FormulaC23H26N5O5S-
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name—
SMILESCCOC(=O)/N=[S-](=O)/c1ccc(Nc2ncc(-c3cccc(OC)c3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C23H26N5O5S/c1-4-33-23(30)28-34(31)19-10-8-17(9-11-19)26-22-24-13-20(21(27-22)25-15(2)14-29)16-6-5-7-18(12-16)32-3/h5-13,15,29H,4,14H2,1-3H3,(H2,24,25,26,27)/q-1/t15-/m1/s1
InChIKeyNKPFRCPJLSNVSG-OAHLLOKOSA-N
XLogP4.35
TPSA135.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze CID 173495558 with MolForge

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

Launch Full Analysis

Related Compounds

CID 173495554
CID 173495554
CID 173489320
CID 173489320
CID 89293156
CID 89293156
ethyl N-[[4-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(3-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985770
ethyl N-[[4-[[5-(4-ethoxyphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 89352518
ethyl N-[[3-[[5-(4-ethylphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985727
(2R)-2-[[2-[4-(ethylsulfonimidoyl)anilino]-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]propan-1-ol
CID 89008655
(2R)-2-[[5-(4-methoxyphenyl)-2-[4-(methylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]propan-1-ol
CID 58985789
ethyl N-[[4-[[5-[4-[(2,3-dichlorophenyl)sulfonylamino]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 24994328
CID 89219873
CID 89219873
ethyl N-[[4-[[4-(1-hydroxypropan-2-ylamino)-5-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 59684694
CID 89219806
CID 89219806

Frequently Asked Questions

What is the IUPAC name of CID 173495558?
The IUPAC name of CID 173495558 (CID 173495558) is not available.
What is the SMILES notation for CID 173495558?
The canonical SMILES for CID 173495558 is CCOC(=O)/N=[S-](=O)/c1ccc(Nc2ncc(-c3cccc(OC)c3)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of CID 173495558?
The InChIKey is NKPFRCPJLSNVSG-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26N5O5S/c1-4-33-23(30)28-34(31)19-10-8-17(9-11-19)26-22-24-13-20(21(27-22)25-15(2)14-29)16-6-5-7-18(12-16)32-3/h5-13,15,29H,4,14H2,1-3H3,(H2,24,25,26,27)/q-1/t15-/m1/s1.
What are the key properties of CID 173495558?
CID 173495558 has a molecular weight of 484.56 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173495558 is sourced from PubChem (CID 173495558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).