propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate

C27H31N5O3S2 — CID 70826076

IUPACpropan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate
SMILESCc1nnc(SCCOc2ccc3c(N)c(-c4ccc(NC(=O)OC(C)C)cc4)n(C4CCC4)c3c2)s1
InChIInChI=1S/C27H31N5O3S2/c1-16(2)35-26(33)29-19-9-7-18(8-10-19)25-24(28)22-12-11-21(15-23(22)32(25)20-5-4-6-20)34-13-14-36-27-31-30-17(3)37-27/h7-12,15-16,20H,4-6,13-14,28H2,1-3H3,(H,29,33)
InChIKeyKFJCZBRPDGDHCA-UHFFFAOYSA-N
MW537.71 g/mol
LogP6.90
Rot. Bonds9

About propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate (PubChem CID 70826076) has the molecular formula C27H31N5O3S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate
PubChem CID70826076
Molecular FormulaC27H31N5O3S2
Molecular Weight537.71 g/mol
Exact Mass537.19
IUPAC Namepropan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate
SMILESCc1nnc(SCCOc2ccc3c(N)c(-c4ccc(NC(=O)OC(C)C)cc4)n(C4CCC4)c3c2)s1
InChIInChI=1S/C27H31N5O3S2/c1-16(2)35-26(33)29-19-9-7-18(8-10-19)25-24(28)22-12-11-21(15-23(22)32(25)20-5-4-6-20)34-13-14-36-27-31-30-17(3)37-27/h7-12,15-16,20H,4-6,13-14,28H2,1-3H3,(H,29,33)
InChIKeyKFJCZBRPDGDHCA-UHFFFAOYSA-N
XLogP6.90
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate (CID 70826076) is propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate is Cc1nnc(SCCOc2ccc3c(N)c(-c4ccc(NC(=O)OC(C)C)cc4)n(C4CCC4)c3c2)s1.
What is the InChIKey of propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate?
The InChIKey is KFJCZBRPDGDHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S2/c1-16(2)35-26(33)29-19-9-7-18(8-10-19)25-24(28)22-12-11-21(15-23(22)32(25)20-5-4-6-20)34-13-14-36-27-31-30-17(3)37-27/h7-12,15-16,20H,4-6,13-14,28H2,1-3H3,(H,29,33).
What are the key properties of propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 537.71 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[3-amino-1-cyclobutyl-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70826076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).