(2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide

C25H20BrN5O4S — CID 98430875

IUPAC(2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide
SMILESO=C(Nc1ccccc1Br)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C25H20BrN5O4S/c26-17-8-4-5-9-18(17)27-24(33)28-19(12-15-6-2-1-3-7-15)22(32)29-25-31-30-23(36-25)16-10-11-20-21(13-16)35-14-34-20/h1-11,13,19H,12,14H2,(H2,27,28,33)(H,29,31,32)/t19-/m0/s1
InChIKeyTVFRBYUGWQOZPF-IBGZPJMESA-N
MW566.44 g/mol
LogP5.07
Rot. Bonds7

About (2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide

(2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 98430875) has the molecular formula C25H20BrN5O4S and a molecular weight of 566.44 g/mol. Its IUPAC name is (2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide
PubChem CID98430875
Molecular FormulaC25H20BrN5O4S
Molecular Weight566.44 g/mol
Exact Mass565.04
IUPAC Name(2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide
SMILESO=C(Nc1ccccc1Br)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C25H20BrN5O4S/c26-17-8-4-5-9-18(17)27-24(33)28-19(12-15-6-2-1-3-7-15)22(32)29-25-31-30-23(36-25)16-10-11-20-21(13-16)35-14-34-20/h1-11,13,19H,12,14H2,(H2,27,28,33)(H,29,31,32)/t19-/m0/s1
InChIKeyTVFRBYUGWQOZPF-IBGZPJMESA-N
XLogP5.07
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.44
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 5008669
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 4647647
N-[(2S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-bromobenzamide
CID 98166009
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide
CID 42663243
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide
CID 42663244
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
CID 42763238
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3916597
(2R)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100701
(2R)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98430112
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3984133
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide
CID 3554189
(2S)-2-[(2,3-dichlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98429997

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide (CID 98430875) is (2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide is O=C(Nc1ccccc1Br)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of (2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is TVFRBYUGWQOZPF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20BrN5O4S/c26-17-8-4-5-9-18(17)27-24(33)28-19(12-15-6-2-1-3-7-15)22(32)29-25-31-30-23(36-25)16-10-11-20-21(13-16)35-14-34-20/h1-11,13,19H,12,14H2,(H2,27,28,33)(H,29,31,32)/t19-/m0/s1.
What are the key properties of (2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide?
(2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 566.44 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2-bromophenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 98430875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).