(2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

C22H21N5O2S — CID 126700785

IUPAC(2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4ncsc4c1)n3CCCO2)C1CC1
InChIInChI=1S/C22H21N5O2S/c23-21(28)19(12-2-3-12)25-14-9-16-20-17(10-14)29-7-1-6-27(20)22(26-16)13-4-5-15-18(8-13)30-11-24-15/h4-5,8-12,19,25H,1-3,6-7H2,(H2,23,28)/t19-/m0/s1
InChIKeyLCNCQHVUNHJLRP-IBGZPJMESA-N
MW419.51 g/mol
LogP3.77
Rot. Bonds5

About (2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

(2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (PubChem CID 126700785) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
PubChem CID126700785
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name(2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4ncsc4c1)n3CCCO2)C1CC1
InChIInChI=1S/C22H21N5O2S/c23-21(28)19(12-2-3-12)25-14-9-16-20-17(10-14)29-7-1-6-27(20)22(26-16)13-4-5-15-18(8-13)30-11-24-15/h4-5,8-12,19,25H,1-3,6-7H2,(H2,23,28)/t19-/m0/s1
InChIKeyLCNCQHVUNHJLRP-IBGZPJMESA-N
XLogP3.77
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide with MolForge

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Related Compounds

US10065970, Example 290
CID 126699997
(S)-2-cyclopropyl-2-((1-(8-fluoroquinoxalin-6-yl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)acetamide
CID 126700990
US10065970, Example 291
CID 126699993
(S)-2-cyclopropyl-2-((1-(2,4-difluorophenyl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)acetamide
CID 126700494
(S)-1-(1-(2-aminobenzo[d]thiazol-6-yl)-7,8,9,10-tetrahydro-6-oxa-2,10a-diazacycloocta[cd]inden-4-yl)pyrrolidine-2-carboxamide
CID 126699960
US10065970, Example 255
CID 126699968
US10065970, Example 281
CID 126699988
US10065970, Example 300
CID 126700011
(S)-2-((1-(2-aminobenzo[d]thiazol-5-yl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)-2-cyclopropylacetamide
CID 126700966
(S)-2-((1-(2-aminoquinoxalin-6-yl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)-2-cyclopropylacetamide
CID 126700968
(S)-2-((1-(2-aminobenzo[d]thiazol-6-yl)-7,8,9,10-tetrahydro-6-oxa-2,10a-diazacycloocta[cd]-inden-4-yl)amino)-2-cyclopropylacetamide
CID 126700983
US10065970, Example 246
CID 126701007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (CID 126700785) is (2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.
What is the SMILES notation for (2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is NC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4ncsc4c1)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The InChIKey is LCNCQHVUNHJLRP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N5O2S/c23-21(28)19(12-2-3-12)25-14-9-16-20-17(10-14)29-7-1-6-27(20)22(26-16)13-4-5-15-18(8-13)30-11-24-15/h4-5,8-12,19,25H,1-3,6-7H2,(H2,23,28)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
(2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide has a molecular weight of 419.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is sourced from PubChem (CID 126700785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).