(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine

C21H24N6S — CID 11718127

IUPAC(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine
SMILESCC(C)c1ccc(C[C@H](N)CNc2nnc(-c3ccc4[nH]ncc4c3)s2)cc1
InChIInChI=1S/C21H24N6S/c1-13(2)15-5-3-14(4-6-15)9-18(22)12-23-21-27-26-20(28-21)16-7-8-19-17(10-16)11-24-25-19/h3-8,10-11,13,18H,9,12,22H2,1-2H3,(H,23,27)(H,24,25)/t18-/m0/s1
InChIKeyJCNFACQBFPFBPG-SFHVURJKSA-N
MW392.53 g/mol
LogP4.19
Rot. Bonds7

About (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine

(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine (PubChem CID 11718127) has the molecular formula C21H24N6S and a molecular weight of 392.53 g/mol. Its IUPAC name is (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine
PubChem CID11718127
Molecular FormulaC21H24N6S
Molecular Weight392.53 g/mol
Exact Mass392.18
IUPAC Name(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine
SMILESCC(C)c1ccc(C[C@H](N)CNc2nnc(-c3ccc4[nH]ncc4c3)s2)cc1
InChIInChI=1S/C21H24N6S/c1-13(2)15-5-3-14(4-6-15)9-18(22)12-23-21-27-26-20(28-21)16-7-8-19-17(10-16)11-24-25-19/h3-8,10-11,13,18H,9,12,22H2,1-2H3,(H,23,27)(H,24,25)/t18-/m0/s1
InChIKeyJCNFACQBFPFBPG-SFHVURJKSA-N
XLogP4.19
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-3-(2-chlorophenyl)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 11509538
(S)-3-(3-chlorophenyl)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 11509539
(S)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 11524833
(S)-N1-(5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)-3-(3-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 11538974
(S)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)-3-(3-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 11539281
(S)-N1-(5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)propane-1,2-diamine
CID 11552741
(S)-3-(3-fluorophenyl)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 11581739
(S)-N1-(5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 11582467
(S)-3-(4-chlorophenyl)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 11639899
(S)-3-(2,4-dichlorophenyl)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 11654950
(S)-3-(3,4-difluorophenyl)-N1-(5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 11675718
(S)-N1-(5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl)-3-(2,4-dichlorophenyl)propane-1,2-diamine
CID 11676096

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine (CID 11718127) is (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine is CC(C)c1ccc(C[C@H](N)CNc2nnc(-c3ccc4[nH]ncc4c3)s2)cc1.
What is the InChIKey of (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine?
The InChIKey is JCNFACQBFPFBPG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N6S/c1-13(2)15-5-3-14(4-6-15)9-18(22)12-23-21-27-26-20(28-21)16-7-8-19-17(10-16)11-24-25-19/h3-8,10-11,13,18H,9,12,22H2,1-2H3,(H,23,27)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine?
(2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine has a molecular weight of 392.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-propan-2-ylphenyl)propane-1,2-diamine is sourced from PubChem (CID 11718127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).