N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine

C18H25N5O4S3 — CID 24525961

IUPACN-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCC1CCCN(S(=O)(=O)c2ccc(Sc3nnc(NC(C)(C)C)s3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H25N5O4S3/c1-12-6-5-9-22(11-12)30(26,27)13-7-8-15(14(10-13)23(24)25)28-17-21-20-16(29-17)19-18(2,3)4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,19,20)
InChIKeyAXKCRPRRCDGWFZ-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.23
Rot. Bonds6

About N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine

N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 24525961) has the molecular formula C18H25N5O4S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID24525961
Molecular FormulaC18H25N5O4S3
Molecular Weight471.63 g/mol
Exact Mass471.11
IUPAC NameN-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCC1CCCN(S(=O)(=O)c2ccc(Sc3nnc(NC(C)(C)C)s3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H25N5O4S3/c1-12-6-5-9-22(11-12)30(26,27)13-7-8-15(14(10-13)23(24)25)28-17-21-20-16(29-17)19-18(2,3)4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,19,20)
InChIKeyAXKCRPRRCDGWFZ-UHFFFAOYSA-N
XLogP4.23
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine
CID 24525953
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CID 9282756
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 24566868
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
CID 9109339
(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide
CID 98793608
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644
N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 42909440

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 24525961) is N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine is CC1CCCN(S(=O)(=O)c2ccc(Sc3nnc(NC(C)(C)C)s3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is AXKCRPRRCDGWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S3/c1-12-6-5-9-22(11-12)30(26,27)13-7-8-15(14(10-13)23(24)25)28-17-21-20-16(29-17)19-18(2,3)4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,19,20).
What are the key properties of N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine?
N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 471.63 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 24525961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).