2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid

C22H27ClFN3O2S — CID 87263777

IUPAC2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid
SMILESO=C(O)N(CCCl)CC1CCC(Nc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIInChI=1S/C22H27ClFN3O2S/c23-10-11-27(22(28)29)13-14-4-8-17(9-5-14)25-21-26-20-18-12-16(24)7-6-15(18)2-1-3-19(20)30-21/h6-7,12,14,17H,1-5,8-11,13H2,(H,25,26)(H,28,29)
InChIKeyMRTHQSXCCDVZIL-UHFFFAOYSA-N
MW452.00 g/mol
LogP5.63
Rot. Bonds6

About 2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid

2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid (PubChem CID 87263777) has the molecular formula C22H27ClFN3O2S and a molecular weight of 452.00 g/mol. Its IUPAC name is 2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid.

Molecular Properties

Compound Name2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid
PubChem CID87263777
Molecular FormulaC22H27ClFN3O2S
Molecular Weight452.00 g/mol
Exact Mass451.15
IUPAC Name2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid
SMILESO=C(O)N(CCCl)CC1CCC(Nc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIInChI=1S/C22H27ClFN3O2S/c23-10-11-27(22(28)29)13-14-4-8-17(9-5-14)25-21-26-20-18-12-16(24)7-6-15(18)2-1-3-19(20)30-21/h6-7,12,14,17H,1-5,8-11,13H2,(H,25,26)(H,28,29)
InChIKeyMRTHQSXCCDVZIL-UHFFFAOYSA-N
XLogP5.63
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid with MolForge

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Related Compounds

1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one
CID 20651575
N-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
CID 20651603
N-cyclopropyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine
CID 62941997
13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
CID 90893238
tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate
CID 22000408
tert-butyl N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]carbamate
CID 87830134
[4-(4H-chromeno[4,3-d][1,3]thiazol-2-ylamino)cyclohexyl]methylcarbamic acid
CID 87833982
2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide
CID 10452467
(2Z)-N-cyclopropyl-2-(7-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)acetamide
CID 23293620
[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone
CID 145140411
N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 46836712
2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone
CID 10159053

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid?
The IUPAC name of 2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid (CID 87263777) is 2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid.
What is the SMILES notation for 2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid?
The canonical SMILES for 2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid is O=C(O)N(CCCl)CC1CCC(Nc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1.
What is the InChIKey of 2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid?
The InChIKey is MRTHQSXCCDVZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O2S/c23-10-11-27(22(28)29)13-14-4-8-17(9-5-14)25-21-26-20-18-12-16(24)7-6-15(18)2-1-3-19(20)30-21/h6-7,12,14,17H,1-5,8-11,13H2,(H,25,26)(H,28,29).
What are the key properties of 2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid?
2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid has a molecular weight of 452.00 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid is sourced from PubChem (CID 87263777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).