N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide

C18H18N6OS — CID 50941937

IUPACN-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(N)c4ncn(C)c43)s2)c1
InChIInChI=1S/C18H18N6OS/c1-9(21-10(2)25)11-5-4-6-12(7-11)17-22-14-15-13(20-8-24(15)3)16(19)23-18(14)26-17/h4-9H,1-3H3,(H2,19,23)(H,21,25)/t9-/m0/s1
InChIKeyDYHUWKGUGOWLTH-VIFPVBQESA-N
MW366.45 g/mol
LogP3.02
Rot. Bonds3

About N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide

N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide (PubChem CID 50941937) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide
PubChem CID50941937
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC NameN-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(N)c4ncn(C)c43)s2)c1
InChIInChI=1S/C18H18N6OS/c1-9(21-10(2)25)11-5-4-6-12(7-11)17-22-14-15-13(20-8-24(15)3)16(19)23-18(14)26-17/h4-9H,1-3H3,(H2,19,23)(H,21,25)/t9-/m0/s1
InChIKeyDYHUWKGUGOWLTH-VIFPVBQESA-N
XLogP3.02
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide (CID 50941937) is N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(N)c4ncn(C)c43)s2)c1.
What is the InChIKey of N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide?
The InChIKey is DYHUWKGUGOWLTH-VIFPVBQESA-N. The full InChI is InChI=1S/C18H18N6OS/c1-9(21-10(2)25)11-5-4-6-12(7-11)17-22-14-15-13(20-8-24(15)3)16(19)23-18(14)26-17/h4-9H,1-3H3,(H2,19,23)(H,21,25)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide?
N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide has a molecular weight of 366.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(8-amino-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 50941937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).