[(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone

C27H29N5O2S — CID 56963505

IUPAC[(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)N1CC[C@H](NC2CN(C(=O)N3CCc4cc(-c5ccccc5)ccc4C3)C2)C1
InChIInChI=1S/C27H29N5O2S/c33-26(25-28-10-13-35-25)30-12-9-23(16-30)29-24-17-32(18-24)27(34)31-11-8-21-14-20(6-7-22(21)15-31)19-4-2-1-3-5-19/h1-7,10,13-14,23-24,29H,8-9,11-12,15-18H2/t23-/m0/s1
InChIKeyMHTWPWINBFAGDS-QHCPKHFHSA-N
MW487.63 g/mol
LogP3.48
Rot. Bonds4

About [(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone

[(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 56963505) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is [(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID56963505
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name[(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)N1CC[C@H](NC2CN(C(=O)N3CCc4cc(-c5ccccc5)ccc4C3)C2)C1
InChIInChI=1S/C27H29N5O2S/c33-26(25-28-10-13-35-25)30-12-9-23(16-30)29-24-17-32(18-24)27(34)31-11-8-21-14-20(6-7-22(21)15-31)19-4-2-1-3-5-19/h1-7,10,13-14,23-24,29H,8-9,11-12,15-18H2/t23-/m0/s1
InChIKeyMHTWPWINBFAGDS-QHCPKHFHSA-N
XLogP3.48
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-[[1-(5-phenyl-1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone
CID 56963507
(4-phenylphenyl)-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 56963413
(3-phenyl-1H-indol-6-yl)-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 77260147
[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]carbamic acid
CID 67289625
[1-(2,2-difluoroethyl)indol-5-yl]-[3-[[(3R)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 56963597
[1-(4-fluorophenyl)-2,3-dihydroindol-4-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 77260250
[1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 77260207
(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 59625837
[6-chloro-1-(4-fluorophenyl)indol-5-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 67518081
(14aS)-10-phenyl-2-(1,3-thiazole-2-carbonyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990168
N-[1-[1-(6-phenylnaphthalene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
CID 56925019
[3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67518227

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone (CID 56963505) is [(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is O=C(c1nccs1)N1CC[C@H](NC2CN(C(=O)N3CCc4cc(-c5ccccc5)ccc4C3)C2)C1.
What is the InChIKey of [(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is MHTWPWINBFAGDS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N5O2S/c33-26(25-28-10-13-35-25)30-12-9-23(16-30)29-24-17-32(18-24)27(34)31-11-8-21-14-20(6-7-22(21)15-31)19-4-2-1-3-5-19/h1-7,10,13-14,23-24,29H,8-9,11-12,15-18H2/t23-/m0/s1.
What are the key properties of [(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone?
[(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 487.63 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[1-(6-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 56963505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).