CID 147617963

C21H27FN5O3S- — CID 147617963

IUPAC—
SMILESCN(C)C1CN=C(C(=CN)/[S-](=O)=N/C(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)OC1
InChIInChI=1S/C21H27FN5O3S/c1-27(2)12-10-24-20(30-11-12)17(9-23)31(29)26-21(28)25-19-15-7-3-5-13(15)18(22)14-6-4-8-16(14)19/h9,12H,3-8,10-11,23H2,1-2H3,(H,25,28)/q-1
InChIKeyISIVCKUXTCGDPW-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.64
Rot. Bonds4

About CID 147617963

CID 147617963 (PubChem CID 147617963) has the molecular formula C21H27FN5O3S- and a molecular weight of 448.54 g/mol.

Molecular Properties

Compound NameCID 147617963
PubChem CID147617963
Molecular FormulaC21H27FN5O3S-
Molecular Weight448.54 g/mol
Exact Mass448.18
IUPAC Name—
SMILESCN(C)C1CN=C(C(=CN)/[S-](=O)=N/C(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)OC1
InChIInChI=1S/C21H27FN5O3S/c1-27(2)12-10-24-20(30-11-12)17(9-23)31(29)26-21(28)25-19-15-7-3-5-13(15)18(22)14-6-4-8-16(14)19/h9,12H,3-8,10-11,23H2,1-2H3,(H,25,28)/q-1
InChIKeyISIVCKUXTCGDPW-UHFFFAOYSA-N
XLogP2.64
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 137453041
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CID 163859432
1-[amino-[6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
CID 146617772
1-[amino-[2-chloro-4-(1,1-dihydroxyethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146603344
1-[amino-(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370466
8-fluoro-N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 154027020
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea
CID 166904815
tert-butyl N-[(6S)-3-[[(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)carbamoyl-tritylamino]sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate
CID 168750968
1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
CID 146611286
CID 146617517
CID 146617517
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 146225622
1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
CID 146617543

Frequently Asked Questions

What is the IUPAC name of CID 147617963?
The IUPAC name of CID 147617963 (CID 147617963) is not available.
What is the SMILES notation for CID 147617963?
The canonical SMILES for CID 147617963 is CN(C)C1CN=C(C(=CN)/[S-](=O)=N/C(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)OC1.
What is the InChIKey of CID 147617963?
The InChIKey is ISIVCKUXTCGDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN5O3S/c1-27(2)12-10-24-20(30-11-12)17(9-23)31(29)26-21(28)25-19-15-7-3-5-13(15)18(22)14-6-4-8-16(14)19/h9,12H,3-8,10-11,23H2,1-2H3,(H,25,28)/q-1.
What are the key properties of CID 147617963?
CID 147617963 has a molecular weight of 448.54 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147617963 is sourced from PubChem (CID 147617963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).