(6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C28H29N5O2S — CID 6375268

IUPAC(6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)/C(=O)N=C2SC(C(CC)CC)=NN2/1
InChIInChI=1S/C28H29N5O2S/c1-3-19(4-2)27-31-33-25(29)23(26(34)30-28(33)36-27)17-20-18-32(24-14-9-8-13-22(20)24)15-10-16-35-21-11-6-5-7-12-21/h5-9,11-14,17-19,29H,3-4,10,15-16H2,1-2H3/b23-17+,29-25-
InChIKeyNAQXMZMNPRIOTN-XHMZDMRQSA-N
MW499.64 g/mol
LogP6.17
Rot. Bonds9

About (6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6375268) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is (6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID6375268
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Name(6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)/C(=O)N=C2SC(C(CC)CC)=NN2/1
InChIInChI=1S/C28H29N5O2S/c1-3-19(4-2)27-31-33-25(29)23(26(34)30-28(33)36-27)17-20-18-32(24-14-9-8-13-22(20)24)15-10-16-35-21-11-6-5-7-12-21/h5-9,11-14,17-19,29H,3-4,10,15-16H2,1-2H3/b23-17+,29-25-
InChIKeyNAQXMZMNPRIOTN-XHMZDMRQSA-N
XLogP6.17
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-imino-6-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3822741
(6E)-6-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6369599
5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1345836
6-[[1-[3-(3,4-dimethylphenoxy)propyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3401238
(6E)-6-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6392124
2-benzylsulfanyl-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4920958
(6Z)-2-butyl-5-imino-6-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46498983
(6Z)-6-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6044544
(6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6538691
5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4917887
6-[[1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3779143
(6E)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252346

Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6375268) is (6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)/C(=O)N=C2SC(C(CC)CC)=NN2/1.
What is the InChIKey of (6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is NAQXMZMNPRIOTN-XHMZDMRQSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-3-19(4-2)27-31-33-25(29)23(26(34)30-28(33)36-27)17-20-18-32(24-14-9-8-13-22(20)24)15-10-16-35-21-11-6-5-7-12-21/h5-9,11-14,17-19,29H,3-4,10,15-16H2,1-2H3/b23-17+,29-25-.
What are the key properties of (6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 499.64 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-2-pentan-3-yl-6-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6375268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).