N-(furan-2-ylmethyl)-2-[(7-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

C19H19N5O2S2 — CID 644450

IUPACN-(furan-2-ylmethyl)-2-[(7-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
SMILESCc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccco4)n12)CCCC3
InChIInChI=1S/C19H19N5O2S2/c1-11-21-18-16(13-6-2-3-7-14(13)28-18)17-22-23-19(24(11)17)27-10-15(25)20-9-12-5-4-8-26-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,20,25)
InChIKeyYJKJJNYITUWYHD-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.53
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-[(7-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

N-(furan-2-ylmethyl)-2-[(7-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 (PubChem CID 644450) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(7-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.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(7-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
PubChem CID644450
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC NameN-(furan-2-ylmethyl)-2-[(7-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
SMILESCc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccco4)n12)CCCC3
InChIInChI=1S/C19H19N5O2S2/c1-11-21-18-16(13-6-2-3-7-14(13)28-18)17-22-23-19(24(11)17)27-10-15(25)20-9-12-5-4-8-26-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,20,25)
InChIKeyYJKJJNYITUWYHD-UHFFFAOYSA-N
XLogP3.53
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(furan-2-ylmethyl)-2-[(7-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(7-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?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(7-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 644450) is N-(furan-2-ylmethyl)-2-[(7-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.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(7-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?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(7-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 is Cc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccco4)n12)CCCC3.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(7-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?
The InChIKey is YJKJJNYITUWYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-11-21-18-16(13-6-2-3-7-14(13)28-18)17-22-23-19(24(11)17)27-10-15(25)20-9-12-5-4-8-26-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,20,25).
What are the key properties of N-(furan-2-ylmethyl)-2-[(7-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?
N-(furan-2-ylmethyl)-2-[(7-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 has a molecular weight of 413.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(7-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 is sourced from PubChem (CID 644450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).