(2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

C25H27N5O2S — CID 41326992

IUPAC(2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
SMILESCCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(C(=O)CC)cc3)nc21
InChIInChI=1S/C25H27N5O2S/c1-4-15-30-19-10-8-7-9-18(19)22-23(30)27-25(29-28-22)33-21(6-3)24(32)26-17-13-11-16(12-14-17)20(31)5-2/h7-14,21H,4-6,15H2,1-3H3,(H,26,32)/t21-/m0/s1
InChIKeyIPTKYSBXFFGOEL-NRFANRHFSA-N
MW461.59 g/mol
LogP5.49
Rot. Bonds9

About (2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

(2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (PubChem CID 41326992) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is (2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
PubChem CID41326992
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name(2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
SMILESCCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(C(=O)CC)cc3)nc21
InChIInChI=1S/C25H27N5O2S/c1-4-15-30-19-10-8-7-9-18(19)22-23(30)27-25(29-28-22)33-21(6-3)24(32)26-17-13-11-16(12-14-17)20(31)5-2/h7-14,21H,4-6,15H2,1-3H3,(H,26,32)/t21-/m0/s1
InChIKeyIPTKYSBXFFGOEL-NRFANRHFSA-N
XLogP5.49
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2894400
2-methyl-N-[4-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 46574474
(2R)-N-(4-acetamidophenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6407728
(2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6401826
(2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 6406889
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 6406931
N-(5-chloro-2-pyridinyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 23885624
N-(4-chloro-2-fluorophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 55569318
N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6414640
(2S)-N-(3-acetylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7262698
(2R)-N-(1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6403616
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]butanamide
CID 6412619

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The IUPAC name of (2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (CID 41326992) is (2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for (2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The canonical SMILES for (2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(C(=O)CC)cc3)nc21.
What is the InChIKey of (2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The InChIKey is IPTKYSBXFFGOEL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-4-15-30-19-10-8-7-9-18(19)22-23(30)27-25(29-28-22)33-21(6-3)24(32)26-17-13-11-16(12-14-17)20(31)5-2/h7-14,21H,4-6,15H2,1-3H3,(H,26,32)/t21-/m0/s1.
What are the key properties of (2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
(2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide has a molecular weight of 461.59 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 41326992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).