1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide

C17H22BrN5O2S — CID 163971518

IUPAC1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide
SMILESCNC1(C(N)=O)CCN(c2ccccc2NC(O)c2csc(Br)n2)CC1
InChIInChI=1S/C17H22BrN5O2S/c1-20-17(15(19)25)6-8-23(9-7-17)13-5-3-2-4-11(13)21-14(24)12-10-26-16(18)22-12/h2-5,10,14,20-21,24H,6-9H2,1H3,(H2,19,25)
InChIKeySQJMBWPEVOUPJX-UHFFFAOYSA-N
MW440.37 g/mol
LogP2.05
Rot. Bonds6

About 1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide

1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide (PubChem CID 163971518) has the molecular formula C17H22BrN5O2S and a molecular weight of 440.37 g/mol. Its IUPAC name is 1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide
PubChem CID163971518
Molecular FormulaC17H22BrN5O2S
Molecular Weight440.37 g/mol
Exact Mass439.07
IUPAC Name1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide
SMILESCNC1(C(N)=O)CCN(c2ccccc2NC(O)c2csc(Br)n2)CC1
InChIInChI=1S/C17H22BrN5O2S/c1-20-17(15(19)25)6-8-23(9-7-17)13-5-3-2-4-11(13)21-14(24)12-10-26-16(18)22-12/h2-5,10,14,20-21,24H,6-9H2,1H3,(H2,19,25)
InChIKeySQJMBWPEVOUPJX-UHFFFAOYSA-N
XLogP2.05
TPSA103.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide;cyclopentane
CID 143665645
4-(methylamino)-1-[2-[1-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethenylamino]phenyl]piperidine-4-carboxamide
CID 89272006
N-[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]-2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazole-4-carboxamide
CID 136509988
methyl 3-[[4-[[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
CID 24965268
N-[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 57335226
N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide
CID 67269983
N-[2-[4-acetyl-4-(methylamino)piperidin-1-yl]phenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 71142454
N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-[(3R)-3-aminopyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 71053466
N-[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]-5-fluorophenyl]-2-(2,3-dihydro-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 126661885
4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide
CID 65076342
1-(2-nitrophenyl)-4-(propan-2-ylamino)piperidine-4-carboxamide
CID 71098367
N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 25097003

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide?
The IUPAC name of 1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide (CID 163971518) is 1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide is CNC1(C(N)=O)CCN(c2ccccc2NC(O)c2csc(Br)n2)CC1.
What is the InChIKey of 1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide?
The InChIKey is SQJMBWPEVOUPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O2S/c1-20-17(15(19)25)6-8-23(9-7-17)13-5-3-2-4-11(13)21-14(24)12-10-26-16(18)22-12/h2-5,10,14,20-21,24H,6-9H2,1H3,(H2,19,25).
What are the key properties of 1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide?
1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2-bromo-1,3-thiazol-4-yl)-hydroxymethyl]amino]phenyl]-4-(methylamino)piperidine-4-carboxamide is sourced from PubChem (CID 163971518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).