[(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate

C23H23N7O3S — CID 171401000

IUPAC[(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate
SMILESC#Cc1nnc(NC(=O)N[C@@H](COC(N)=O)c2ccc(-c3cccc(N4CCCC4)n3)cc2)s1
InChIInChI=1S/C23H23N7O3S/c1-2-20-28-29-23(34-20)27-22(32)26-18(14-33-21(24)31)16-10-8-15(9-11-16)17-6-5-7-19(25-17)30-12-3-4-13-30/h1,5-11,18H,3-4,12-14H2,(H2,24,31)(H2,26,27,29,32)/t18-/m0/s1
InChIKeyNBDYOKQEBAQXPF-SFHVURJKSA-N
MW477.55 g/mol
LogP3.14
Rot. Bonds7

About [(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate

[(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate (PubChem CID 171401000) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is [(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate.

Molecular Properties

Compound Name[(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate
PubChem CID171401000
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name[(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate
SMILESC#Cc1nnc(NC(=O)N[C@@H](COC(N)=O)c2ccc(-c3cccc(N4CCCC4)n3)cc2)s1
InChIInChI=1S/C23H23N7O3S/c1-2-20-28-29-23(34-20)27-22(32)26-18(14-33-21(24)31)16-10-8-15(9-11-16)17-6-5-7-19(25-17)30-12-3-4-13-30/h1,5-11,18H,3-4,12-14H2,(H2,24,31)(H2,26,27,29,32)/t18-/m0/s1
InChIKeyNBDYOKQEBAQXPF-SFHVURJKSA-N
XLogP3.14
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate
CID 171401022
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate
CID 171400983
2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid
CID 175604065
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea
CID 94101832
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-(4-morpholin-4-ylphenyl)ethyl]urea
CID 169223210
1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
CID 118716120
6-(azepan-1-yl)pyridine-2-carboxamide
CID 173077887
(2-amino-2-oxoethyl)-[1-(6-phenyl-2-pyridinyl)piperidin-4-yl]carbamic acid
CID 67137713
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-2-(2-fluorophenoxy)-1-phenylethyl]urea
CID 51960042
ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
CID 94782815
ethyl 6-piperidin-1-ylpyridine-2-carboxylate
CID 146501154
1-phenyl-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992543

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate?
The IUPAC name of [(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate (CID 171401000) is [(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate.
What is the SMILES notation for [(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate?
The canonical SMILES for [(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate is C#Cc1nnc(NC(=O)N[C@@H](COC(N)=O)c2ccc(-c3cccc(N4CCCC4)n3)cc2)s1.
What is the InChIKey of [(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate?
The InChIKey is NBDYOKQEBAQXPF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-2-20-28-29-23(34-20)27-22(32)26-18(14-33-21(24)31)16-10-8-15(9-11-16)17-6-5-7-19(25-17)30-12-3-4-13-30/h1,5-11,18H,3-4,12-14H2,(H2,24,31)(H2,26,27,29,32)/t18-/m0/s1.
What are the key properties of [(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate?
[(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate has a molecular weight of 477.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(5-ethynyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-2-[4-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]ethyl] carbamate is sourced from PubChem (CID 171401000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).