1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone

C19H23N5OS2 — CID 3845533

IUPAC1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone
SMILESCC1CCCCN1C(=O)CSc1nnc2c3c4c(sc3ncn12)CCCC4
InChIInChI=1S/C19H23N5OS2/c1-12-6-4-5-9-23(12)15(25)10-26-19-22-21-17-16-13-7-2-3-8-14(13)27-18(16)20-11-24(17)19/h11-12H,2-10H2,1H3
InChIKeyWTHVEPNZCSIHME-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.71
Rot. Bonds3

About 1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone

1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone (PubChem CID 3845533) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone
PubChem CID3845533
Molecular FormulaC19H23N5OS2
Molecular Weight401.56 g/mol
Exact Mass401.13
IUPAC Name1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone
SMILESCC1CCCCN1C(=O)CSc1nnc2c3c4c(sc3ncn12)CCCC4
InChIInChI=1S/C19H23N5OS2/c1-12-6-4-5-9-23(12)15(25)10-26-19-22-21-17-16-13-7-2-3-8-14(13)27-18(16)20-11-24(17)19/h11-12H,2-10H2,1H3
InChIKeyWTHVEPNZCSIHME-UHFFFAOYSA-N
XLogP3.71
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone with MolForge

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Related Compounds

1-[(2R)-2-methylpiperidin-1-yl]-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]ethanone
CID 1173097
2-[(13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 3186882
3-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4810249
1-(2-methylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone
CID 3672827
3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6938199
3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 51274481
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 3167598
2-[[(13R)-7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1440152
2-[(7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3206510
N-cyclohexyl-2-[[(13R)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide
CID 1173057
11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1169455
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1460074

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone (CID 3845533) is 1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone is CC1CCCCN1C(=O)CSc1nnc2c3c4c(sc3ncn12)CCCC4.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone?
The InChIKey is WTHVEPNZCSIHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-12-6-4-5-9-23(12)15(25)10-26-19-22-21-17-16-13-7-2-3-8-14(13)27-18(16)20-11-24(17)19/h11-12H,2-10H2,1H3.
What are the key properties of 1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone?
1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone has a molecular weight of 401.56 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)ethanone is sourced from PubChem (CID 3845533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).