N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide

C22H33N3O3S2 — CID 3449273

IUPACN-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide
SMILESCSCC(=O)Nc1nc2c(s1)CC1(C)CCC(C(C)C(=O)NC3CC3)C(O)C1C2C
InChIInChI=1S/C22H33N3O3S2/c1-11(20(28)23-13-5-6-13)14-7-8-22(3)9-15-18(12(2)17(22)19(14)27)25-21(30-15)24-16(26)10-29-4/h11-14,17,19,27H,5-10H2,1-4H3,(H,23,28)(H,24,25,26)
InChIKeyIAVZUSMVEGDFAA-UHFFFAOYSA-N
MW451.66 g/mol
LogP3.41
Rot. Bonds6

About N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide

N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide (PubChem CID 3449273) has the molecular formula C22H33N3O3S2 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide
PubChem CID3449273
Molecular FormulaC22H33N3O3S2
Molecular Weight451.66 g/mol
Exact Mass451.20
IUPAC NameN-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide
SMILESCSCC(=O)Nc1nc2c(s1)CC1(C)CCC(C(C)C(=O)NC3CC3)C(O)C1C2C
InChIInChI=1S/C22H33N3O3S2/c1-11(20(28)23-13-5-6-13)14-7-8-22(3)9-15-18(12(2)17(22)19(14)27)25-21(30-15)24-16(26)10-29-4/h11-14,17,19,27H,5-10H2,1-4H3,(H,23,28)(H,24,25,26)
InChIKeyIAVZUSMVEGDFAA-UHFFFAOYSA-N
XLogP3.41
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide?
The IUPAC name of N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide (CID 3449273) is N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide?
The canonical SMILES for N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide is CSCC(=O)Nc1nc2c(s1)CC1(C)CCC(C(C)C(=O)NC3CC3)C(O)C1C2C.
What is the InChIKey of N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide?
The InChIKey is IAVZUSMVEGDFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S2/c1-11(20(28)23-13-5-6-13)14-7-8-22(3)9-15-18(12(2)17(22)19(14)27)25-21(30-15)24-16(26)10-29-4/h11-14,17,19,27H,5-10H2,1-4H3,(H,23,28)(H,24,25,26).
What are the key properties of N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide?
N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide has a molecular weight of 451.66 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]propanamide is sourced from PubChem (CID 3449273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).