CID 134806156

C19H23N3O5S — CID 134806156

IUPAC—
SMILESCOc1ccc(-c2cc(C(=O)NCC[S+](C)(=O)[O-])c3c(c2)N(C)CCO3)cn1
InChIInChI=1S/C19H23N3O5S/c1-22-7-8-27-18-15(19(23)20-6-9-28(3,24)25)10-14(11-16(18)22)13-4-5-17(26-2)21-12-13/h4-5,10-12H,6-9H2,1-3H3,(H-,20,23,24,25)
InChIKeyXAKJDKAIBOPHMD-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.58
Rot. Bonds6

About CID 134806156

CID 134806156 (PubChem CID 134806156) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol.

Molecular Properties

Compound NameCID 134806156
PubChem CID134806156
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name—
SMILESCOc1ccc(-c2cc(C(=O)NCC[S+](C)(=O)[O-])c3c(c2)N(C)CCO3)cn1
InChIInChI=1S/C19H23N3O5S/c1-22-7-8-27-18-15(19(23)20-6-9-28(3,24)25)10-14(11-16(18)22)13-4-5-17(26-2)21-12-13/h4-5,10-12H,6-9H2,1-3H3,(H-,20,23,24,25)
InChIKeyXAKJDKAIBOPHMD-UHFFFAOYSA-N
XLogP1.58
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-fluorophenyl)-N-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134807646
5-Methoxy-8,8-dioxo-18-oxa-8lambda6-thia-1,4,7,12-tetrazatetracyclo[12.6.2.12,6.017,21]tricosa-2(23),3,5,14(22),15,17(21)-hexaen-13-one
CID 156011861
4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 156020102
5-Methoxy-11-methyl-8,8-dioxo-17-oxa-8lambda6-thia-1,4,7,11-tetrazatetracyclo[11.6.2.12,6.016,20]docosa-2(22),3,5,13(21),14,16(20)-hexaen-12-one
CID 156020978
5-Methoxy-13-methyl-8,8-dioxo-19-oxa-8lambda6-thia-1,4,7,13-tetrazatetracyclo[13.6.2.12,6.018,22]tetracosa-2(24),3,5,15(23),16,18(22)-hexaen-14-one
CID 156022143
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[6-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]benzamide
CID 164615855
6-(4-fluoro-2-methoxyphenyl)-4-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134805475
N-[2-(dimethylamino)ethyl]-6-(2-fluorophenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134805832
6-(2-fluorophenyl)-N,4-bis(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134806143
6-(4-fluoro-2-methoxyphenyl)-N-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134806150
6-(2-fluorophenyl)-N-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134806463
6-(2-Fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134806802

Frequently Asked Questions

What is the IUPAC name of CID 134806156?
The IUPAC name of CID 134806156 (CID 134806156) is not available.
What is the SMILES notation for CID 134806156?
The canonical SMILES for CID 134806156 is COc1ccc(-c2cc(C(=O)NCC[S+](C)(=O)[O-])c3c(c2)N(C)CCO3)cn1.
What is the InChIKey of CID 134806156?
The InChIKey is XAKJDKAIBOPHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-22-7-8-27-18-15(19(23)20-6-9-28(3,24)25)10-14(11-16(18)22)13-4-5-17(26-2)21-12-13/h4-5,10-12H,6-9H2,1-3H3,(H-,20,23,24,25).
What are the key properties of CID 134806156?
CID 134806156 has a molecular weight of 405.48 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134806156 is sourced from PubChem (CID 134806156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).