N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide

C20H21N5O2S — CID 59262713

IUPACN-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(CN(C)C)sc2CO3)c1
InChIInChI=1S/C20H21N5O2S/c1-12(26)22-13-5-4-6-14(7-13)23-20-21-9-17-19(24-20)16-8-15(10-25(2)3)28-18(16)11-27-17/h4-9H,10-11H2,1-3H3,(H,22,26)(H,21,23,24)
InChIKeyDTZZVVUTYYOIDP-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.86
Rot. Bonds5

About N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide

N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide (PubChem CID 59262713) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide
PubChem CID59262713
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(CN(C)C)sc2CO3)c1
InChIInChI=1S/C20H21N5O2S/c1-12(26)22-13-5-4-6-14(7-13)23-20-21-9-17-19(24-20)16-8-15(10-25(2)3)28-18(16)11-27-17/h4-9H,10-11H2,1-3H3,(H,22,26)(H,21,23,24)
InChIKeyDTZZVVUTYYOIDP-UHFFFAOYSA-N
XLogP3.86
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

1-[3-[[4-(piperazin-1-ylmethyl)-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]propan-2-one
CID 161014612
3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
CID 11785326
8-(3-acetamidoanilino)-N,N-dimethyl-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide
CID 59262940
2-(3-acetamidoanilino)-4-[cyclobutyl(methyl)amino]pyrimidine-5-carboxamide
CID 66841709
N-[3-[[2-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide
CID 67348664
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide
CID 170563489
N-[3-[[5-acetyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 58098819
N-[3-[[4-(3-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 23536377
2-(3-acetamidoanilino)-4-(N-cyclopropylanilino)pyrimidine-5-carboxamide
CID 68757072
N,N-dimethyl-8-[3-(2-oxopropyl)anilino]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide
CID 158478356
4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide
CID 123814811

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide (CID 59262713) is N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(CN(C)C)sc2CO3)c1.
What is the InChIKey of N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide?
The InChIKey is DTZZVVUTYYOIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-12(26)22-13-5-4-6-14(7-13)23-20-21-9-17-19(24-20)16-8-15(10-25(2)3)28-18(16)11-27-17/h4-9H,10-11H2,1-3H3,(H,22,26)(H,21,23,24).
What are the key properties of N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide?
N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide has a molecular weight of 395.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(dimethylamino)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide is sourced from PubChem (CID 59262713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).