N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide

C18H22N6O2S2 — CID 7383304

IUPACN'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide
SMILESCCc1nc2sc3c(c2c2nnc(SCC(=O)NNC(C)=O)n12)CC[C@H](C)C3
InChIInChI=1S/C18H22N6O2S2/c1-4-13-19-17-15(11-6-5-9(2)7-12(11)28-17)16-22-23-18(24(13)16)27-8-14(26)21-20-10(3)25/h9H,4-8H2,1-3H3,(H,20,25)(H,21,26)/t9-/m0/s1
InChIKeyUAHVNAGQALUSEA-VIFPVBQESA-N
MW418.55 g/mol
LogP2.29
Rot. Bonds4

About N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide

N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide (PubChem CID 7383304) has the molecular formula C18H22N6O2S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide.

Molecular Properties

Compound NameN'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide
PubChem CID7383304
Molecular FormulaC18H22N6O2S2
Molecular Weight418.55 g/mol
Exact Mass418.12
IUPAC NameN'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide
SMILESCCc1nc2sc3c(c2c2nnc(SCC(=O)NNC(C)=O)n12)CC[C@H](C)C3
InChIInChI=1S/C18H22N6O2S2/c1-4-13-19-17-15(11-6-5-9(2)7-12(11)28-17)16-22-23-18(24(13)16)27-8-14(26)21-20-10(3)25/h9H,4-8H2,1-3H3,(H,20,25)(H,21,26)/t9-/m0/s1
InChIKeyUAHVNAGQALUSEA-VIFPVBQESA-N
XLogP2.29
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide with MolForge

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Related Compounds

2-[(7-ethyl-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]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3203755
7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 3203747
N'-acetyl-2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetohydrazide
CID 7995720
2-[(7-ethyl-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]-N-(2-methoxy-5-methylphenyl)acetamide
CID 3203788
N-(4-acetylphenyl)-2-[(13-methyl-7-propan-2-yl-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 3206420
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]acetamide
CID 6557734
2-[[(13S)-7,13-dimethyl-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]-N,N-diethylacetamide
CID 7383286
ethyl 2-[(13-methyl-7-propan-2-yl-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]acetate
CID 3206422
2-[[(13S)-13-methyl-7-propan-2-yl-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 1466002
2-[(7-ethyl-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]-N-(2-phenylethyl)acetamide
CID 3203849
2-[(7,13-dimethyl-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]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3203727
ethyl 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]acetate
CID 3206484

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide?
The IUPAC name of N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide (CID 7383304) is N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide.
What is the SMILES notation for N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide?
The canonical SMILES for N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide is CCc1nc2sc3c(c2c2nnc(SCC(=O)NNC(C)=O)n12)CC[C@H](C)C3.
What is the InChIKey of N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide?
The InChIKey is UAHVNAGQALUSEA-VIFPVBQESA-N. The full InChI is InChI=1S/C18H22N6O2S2/c1-4-13-19-17-15(11-6-5-9(2)7-12(11)28-17)16-22-23-18(24(13)16)27-8-14(26)21-20-10(3)25/h9H,4-8H2,1-3H3,(H,20,25)(H,21,26)/t9-/m0/s1.
What are the key properties of N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide?
N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide has a molecular weight of 418.55 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-2-[[(13S)-7-ethyl-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]acetohydrazide is sourced from PubChem (CID 7383304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).