(E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine

C26H29N7OS — CID 177093035

IUPAC(E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine
SMILESCc1sc2c(c1C)C(c1ccc(/C=C/CN)cc1)=N[C@@H](Cc1nnc(C(C)C)o1)c1nnc(C)n1-2
InChIInChI=1S/C26H29N7OS/c1-14(2)25-32-30-21(34-25)13-20-24-31-29-17(5)33(24)26-22(15(3)16(4)35-26)23(28-20)19-10-8-18(9-11-19)7-6-12-27/h6-11,14,20H,12-13,27H2,1-5H3/b7-6+/t20-/m0/s1
InChIKeyVCZPCZKTWFWMPP-YJJPMGAVSA-N
MW487.63 g/mol
LogP4.87
Rot. Bonds6

About (E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine

(E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine (PubChem CID 177093035) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is (E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine
PubChem CID177093035
Molecular FormulaC26H29N7OS
Molecular Weight487.63 g/mol
Exact Mass487.22
IUPAC Name(E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine
SMILESCc1sc2c(c1C)C(c1ccc(/C=C/CN)cc1)=N[C@@H](Cc1nnc(C(C)C)o1)c1nnc(C)n1-2
InChIInChI=1S/C26H29N7OS/c1-14(2)25-32-30-21(34-25)13-20-24-31-29-17(5)33(24)26-22(15(3)16(4)35-26)23(28-20)19-10-8-18(9-11-19)7-6-12-27/h6-11,14,20H,12-13,27H2,1-5H3/b7-6+/t20-/m0/s1
InChIKeyVCZPCZKTWFWMPP-YJJPMGAVSA-N
XLogP4.87
TPSA108.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine (CID 177093035) is (E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine is Cc1sc2c(c1C)C(c1ccc(/C=C/CN)cc1)=N[C@@H](Cc1nnc(C(C)C)o1)c1nnc(C)n1-2.
What is the InChIKey of (E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine?
The InChIKey is VCZPCZKTWFWMPP-YJJPMGAVSA-N. The full InChI is InChI=1S/C26H29N7OS/c1-14(2)25-32-30-21(34-25)13-20-24-31-29-17(5)33(24)26-22(15(3)16(4)35-26)23(28-20)19-10-8-18(9-11-19)7-6-12-27/h6-11,14,20H,12-13,27H2,1-5H3/b7-6+/t20-/m0/s1.
What are the key properties of (E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine?
(E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine has a molecular weight of 487.63 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(9S)-4,5,13-trimethyl-9-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]prop-2-en-1-amine is sourced from PubChem (CID 177093035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).